6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

C30H27ClN2O3 — CID 160994235

IUPAC6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2ccn(Cc3ccc(-c4ccncc4)cc3)c12
InChIInChI=1S/C30H27ClN2O3/c31-26-6-5-25(27(34)13-20-14-30(15-20)16-23(17-30)29(35)36)28-24(26)9-12-33(28)18-19-1-3-21(4-2-19)22-7-10-32-11-8-22/h1-12,20,23H,13-18H2,(H,35,36)
InChIKeyJDFZOUMNZCNDKT-UHFFFAOYSA-N
MW499.01 g/mol
LogP6.87
Rot. Bonds7

About 6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 160994235) has the molecular formula C30H27ClN2O3 and a molecular weight of 499.01 g/mol. Its IUPAC name is 6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID160994235
Molecular FormulaC30H27ClN2O3
Molecular Weight499.01 g/mol
Exact Mass498.17
IUPAC Name6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2ccn(Cc3ccc(-c4ccncc4)cc3)c12
InChIInChI=1S/C30H27ClN2O3/c31-26-6-5-25(27(34)13-20-14-30(15-20)16-23(17-30)29(35)36)28-24(26)9-12-33(28)18-19-1-3-21(4-2-19)22-7-10-32-11-8-22/h1-12,20,23H,13-18H2,(H,35,36)
InChIKeyJDFZOUMNZCNDKT-UHFFFAOYSA-N
XLogP6.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-[4-methyl-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]pyrrolo[3,2-c]pyridin-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 159147904
6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 159518001
6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 157236120
6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 158754357
2-[[1-[(4-tert-butylphenyl)methyl]-4-chloroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578575
6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 159012666
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate
CID 157298314
2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 158256637
2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578527
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578536

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (CID 160994235) is 6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is O=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2ccn(Cc3ccc(-c4ccncc4)cc3)c12.
What is the InChIKey of 6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is JDFZOUMNZCNDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O3/c31-26-6-5-25(27(34)13-20-14-30(15-20)16-23(17-30)29(35)36)28-24(26)9-12-33(28)18-19-1-3-21(4-2-19)22-7-10-32-11-8-22/h1-12,20,23H,13-18H2,(H,35,36).
What are the key properties of 6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 499.01 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 160994235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).