[4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone

C123H122Cl3FN12O7 — CID 157107717

IUPAC[4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCC(c3ccccc3)C2)CC1.O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCCC2c2ccccc2)CC1.O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2Cc3ccccc3C2)CC1.O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCC(CNCc2ccccc2)CC1
InChIInChI=1S/2C32H32ClN3O2.C30H28ClN3O2.C29H30FN3O/c33-27-14-12-23(13-15-27)22-36-29-10-5-4-9-26(29)21-30(36)32(38)34-19-16-25(17-20-34)31(37)35-18-6-11-28(35)24-7-2-1-3-8-24;33-28-12-10-23(11-13-28)21-36-29-9-5-4-8-26(29)20-30(36)32(38)34-17-14-25(15-18-34)31(37)35-19-16-27(22-35)24-6-2-1-3-7-24;31-26-11-9-21(10-12-26)18-34-27-8-4-3-5-23(27)17-28(34)30(36)32-15-13-22(14-16-32)29(35)33-19-24-6-1-2-7-25(24)20-33;30-26-12-10-24(11-13-26)21-33-27-9-5-4-8-25(27)18-28(33)29(34)32-16-14-23(15-17-32)20-31-19-22-6-2-1-3-7-22/h1-5,7-10,12-15,21,25,28H,6,11,16-20,22H2;1-13,20,25,27H,14-19,21-22H2;1-12,17,22H,13-16,18-20H2;1-13,18,23,31H,14-17,19-21H2
InChIKeyAGMLCUMJVSTMNK-UHFFFAOYSA-N
MW2005.76 g/mol
LogP23.98
Rot. Bonds21

About [4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone

[4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 157107717) has the molecular formula C123H122Cl3FN12O7 and a molecular weight of 2005.76 g/mol. Its IUPAC name is [4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID157107717
Molecular FormulaC123H122Cl3FN12O7
Molecular Weight2005.76 g/mol
Exact Mass2002.86
IUPAC Name[4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCC(c3ccccc3)C2)CC1.O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCCC2c2ccccc2)CC1.O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2Cc3ccccc3C2)CC1.O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCC(CNCc2ccccc2)CC1
InChIInChI=1S/2C32H32ClN3O2.C30H28ClN3O2.C29H30FN3O/c33-27-14-12-23(13-15-27)22-36-29-10-5-4-9-26(29)21-30(36)32(38)34-19-16-25(17-20-34)31(37)35-18-6-11-28(35)24-7-2-1-3-8-24;33-28-12-10-23(11-13-28)21-36-29-9-5-4-8-26(29)20-30(36)32(38)34-17-14-25(15-18-34)31(37)35-19-16-27(22-35)24-6-2-1-3-7-24;31-26-11-9-21(10-12-26)18-34-27-8-4-3-5-23(27)17-28(34)30(36)32-15-13-22(14-16-32)29(35)33-19-24-6-1-2-7-25(24)20-33;30-26-12-10-24(11-13-26)21-33-27-9-5-4-8-25(27)18-28(33)29(34)32-16-14-23(15-17-32)20-31-19-22-6-2-1-3-7-22/h1-5,7-10,12-15,21,25,28H,6,11,16-20,22H2;1-13,20,25,27H,14-19,21-22H2;1-12,17,22H,13-16,18-20H2;1-13,18,23,31H,14-17,19-21H2
InChIKeyAGMLCUMJVSTMNK-UHFFFAOYSA-N
XLogP23.98
TPSA173.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms146
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002005.76
LogP ≤ 523.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone (CID 157107717) is [4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone is O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCC(c3ccccc3)C2)CC1.O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCCC2c2ccccc2)CC1.O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2Cc3ccccc3C2)CC1.O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCC(CNCc2ccccc2)CC1.
What is the InChIKey of [4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is AGMLCUMJVSTMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H32ClN3O2.C30H28ClN3O2.C29H30FN3O/c33-27-14-12-23(13-15-27)22-36-29-10-5-4-9-26(29)21-30(36)32(38)34-19-16-25(17-20-34)31(37)35-18-6-11-28(35)24-7-2-1-3-8-24;33-28-12-10-23(11-13-28)21-36-29-9-5-4-8-26(29)20-30(36)32(38)34-17-14-25(15-18-34)31(37)35-19-16-27(22-35)24-6-2-1-3-7-24;31-26-11-9-21(10-12-26)18-34-27-8-4-3-5-23(27)17-28(34)30(36)32-15-13-22(14-16-32)29(35)33-19-24-6-1-2-7-25(24)20-33;30-26-12-10-24(11-13-26)21-33-27-9-5-4-8-25(27)18-28(33)29(34)32-16-14-23(15-17-32)20-31-19-22-6-2-1-3-7-22/h1-5,7-10,12-15,21,25,28H,6,11,16-20,22H2;1-13,20,25,27H,14-19,21-22H2;1-12,17,22H,13-16,18-20H2;1-13,18,23,31H,14-17,19-21H2.
What are the key properties of [4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
[4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 2005.76 g/mol, XLogP of 23.98, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(benzylamino)methyl]piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]indol-2-yl]methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone;[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 157107717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).