[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone

C35H38Cl2N6O — CID 24969086

IUPAC[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone
SMILESCN(C)CCCN(C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C35H38Cl2N6O/c1-40(2)17-7-18-41(3)28-16-19-42(22-28)35(44)33-31(29-15-14-27(37)20-30(29)39-33)34-32(25-8-5-4-6-9-25)38-23-43(34)21-24-10-12-26(36)13-11-24/h4-6,8-15,20,23,28,39H,7,16-19,21-22H2,1-3H3/t28-/m0/s1
InChIKeyLWWQYOWAPGRPRH-NDEPHWFRSA-N
MW629.64 g/mol
LogP7.15
Rot. Bonds10

About [6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone

[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone (PubChem CID 24969086) has the molecular formula C35H38Cl2N6O and a molecular weight of 629.64 g/mol. Its IUPAC name is [6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone
PubChem CID24969086
Molecular FormulaC35H38Cl2N6O
Molecular Weight629.64 g/mol
Exact Mass628.25
IUPAC Name[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone
SMILESCN(C)CCCN(C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C35H38Cl2N6O/c1-40(2)17-7-18-41(3)28-16-19-42(22-28)35(44)33-31(29-15-14-27(37)20-30(29)39-33)34-32(25-8-5-4-6-9-25)38-23-43(34)21-24-10-12-26(36)13-11-24/h4-6,8-15,20,23,28,39H,7,16-19,21-22H2,1-3H3/t28-/m0/s1
InChIKeyLWWQYOWAPGRPRH-NDEPHWFRSA-N
XLogP7.15
TPSA60.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone?
The IUPAC name of [6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone (CID 24969086) is [6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone is CN(C)CCCN(C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of [6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone?
The InChIKey is LWWQYOWAPGRPRH-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H38Cl2N6O/c1-40(2)17-7-18-41(3)28-16-19-42(22-28)35(44)33-31(29-15-14-27(37)20-30(29)39-33)34-32(25-8-5-4-6-9-25)38-23-43(34)21-24-10-12-26(36)13-11-24/h4-6,8-15,20,23,28,39H,7,16-19,21-22H2,1-3H3/t28-/m0/s1.
What are the key properties of [6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone?
[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone has a molecular weight of 629.64 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 24969086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).