6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide

C27H30ClN3O2 — CID 127027606

IUPAC6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide
SMILESCc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OC(CCN(C)C)c3ccccc3)cc1)CC2
InChIInChI=1S/C27H30ClN3O2/c1-19-17-21-13-16-31(25(21)18-24(19)28)27(32)29-22-9-11-23(12-10-22)33-26(14-15-30(2)3)20-7-5-4-6-8-20/h4-12,17-18,26H,13-16H2,1-3H3,(H,29,32)
InChIKeyLEZYBQCQNUONFW-UHFFFAOYSA-N
MW464.01 g/mol
LogP6.31
Rot. Bonds7

About 6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide

6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide (PubChem CID 127027606) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide
PubChem CID127027606
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide
SMILESCc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OC(CCN(C)C)c3ccccc3)cc1)CC2
InChIInChI=1S/C27H30ClN3O2/c1-19-17-21-13-16-31(25(21)18-24(19)28)27(32)29-22-9-11-23(12-10-22)33-26(14-15-30(2)3)20-7-5-4-6-8-20/h4-12,17-18,26H,13-16H2,1-3H3,(H,29,32)
InChIKeyLEZYBQCQNUONFW-UHFFFAOYSA-N
XLogP6.31
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide (CID 127027606) is 6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide is Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OC(CCN(C)C)c3ccccc3)cc1)CC2.
What is the InChIKey of 6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide?
The InChIKey is LEZYBQCQNUONFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-19-17-21-13-16-31(25(21)18-24(19)28)27(32)29-22-9-11-23(12-10-22)33-26(14-15-30(2)3)20-7-5-4-6-8-20/h4-12,17-18,26H,13-16H2,1-3H3,(H,29,32).
What are the key properties of 6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide?
6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-5-methyl-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 127027606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).