[2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone

C35H37ClN4O3 — CID 174030152

IUPAC[2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone
SMILESCC[C@@H]1CCCN(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(-c5ccc(O)cc5Cl)c4n2CC2CC2)n3C)C1
InChIInChI=1S/C35H37ClN4O3/c1-4-21-7-6-14-39(19-21)35(42)24-15-29-33(31(17-24)43-3)38(2)34(37-29)30-16-23-8-5-9-27(26-13-12-25(41)18-28(26)36)32(23)40(30)20-22-10-11-22/h5,8-9,12-13,15-18,21-22,41H,4,6-7,10-11,14,19-20H2,1-3H3/t21-/m1/s1
InChIKeyCXEIZGXXJPEIFV-OAQYLSRUSA-N
MW597.16 g/mol
LogP7.90
Rot. Bonds7

About [2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone

[2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone (PubChem CID 174030152) has the molecular formula C35H37ClN4O3 and a molecular weight of 597.16 g/mol. Its IUPAC name is [2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone
PubChem CID174030152
Molecular FormulaC35H37ClN4O3
Molecular Weight597.16 g/mol
Exact Mass596.26
IUPAC Name[2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone
SMILESCC[C@@H]1CCCN(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(-c5ccc(O)cc5Cl)c4n2CC2CC2)n3C)C1
InChIInChI=1S/C35H37ClN4O3/c1-4-21-7-6-14-39(19-21)35(42)24-15-29-33(31(17-24)43-3)38(2)34(37-29)30-16-23-8-5-9-27(26-13-12-25(41)18-28(26)36)32(23)40(30)20-22-10-11-22/h5,8-9,12-13,15-18,21-22,41H,4,6-7,10-11,14,19-20H2,1-3H3/t21-/m1/s1
InChIKeyCXEIZGXXJPEIFV-OAQYLSRUSA-N
XLogP7.90
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.16
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone with MolForge

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Related Compounds

2-amino-1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone
CID 174029966
[2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone
CID 174029916
[(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 174030017
N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide
CID 174029967
4-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 174030125
1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]-3-phenylpropan-1-one
CID 174030061
5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide
CID 174030028
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116
[(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxetan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 174030102
6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one
CID 174030064
[(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 174030060
1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone
CID 174030124

Frequently Asked Questions

What is the IUPAC name of [2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone?
The IUPAC name of [2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone (CID 174030152) is [2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone?
The canonical SMILES for [2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone is CC[C@@H]1CCCN(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(-c5ccc(O)cc5Cl)c4n2CC2CC2)n3C)C1.
What is the InChIKey of [2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone?
The InChIKey is CXEIZGXXJPEIFV-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H37ClN4O3/c1-4-21-7-6-14-39(19-21)35(42)24-15-29-33(31(17-24)43-3)38(2)34(37-29)30-16-23-8-5-9-27(26-13-12-25(41)18-28(26)36)32(23)40(30)20-22-10-11-22/h5,8-9,12-13,15-18,21-22,41H,4,6-7,10-11,14,19-20H2,1-3H3/t21-/m1/s1.
What are the key properties of [2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone?
[2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone has a molecular weight of 597.16 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone is sourced from PubChem (CID 174030152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).