2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C32H32FN3O4 — CID 139578580

IUPAC2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCCOc1cc(-c2ccc(C(C)n3ccc4c(F)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)ccn1
InChIInChI=1S/C32H32FN3O4/c1-3-40-28-14-22(10-12-34-28)21-6-4-20(5-7-21)19(2)36-13-11-25-27(33)9-8-26(29(25)36)30(37)35-24-17-32(18-24)15-23(16-32)31(38)39/h4-14,19,23-24H,3,15-18H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyBHEHOBJLSQLBOV-UHFFFAOYSA-N
MW541.62 g/mol
LogP6.22
Rot. Bonds8

About 2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578580) has the molecular formula C32H32FN3O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID139578580
Molecular FormulaC32H32FN3O4
Molecular Weight541.62 g/mol
Exact Mass541.24
IUPAC Name2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCCOc1cc(-c2ccc(C(C)n3ccc4c(F)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)ccn1
InChIInChI=1S/C32H32FN3O4/c1-3-40-28-14-22(10-12-34-28)21-6-4-20(5-7-21)19(2)36-13-11-25-27(33)9-8-26(29(25)36)30(37)35-24-17-32(18-24)15-23(16-32)31(38)39/h4-14,19,23-24H,3,15-18H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyBHEHOBJLSQLBOV-UHFFFAOYSA-N
XLogP6.22
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-fluoro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578490
2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155600096
2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155600097
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578536
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
2-[[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 146187841
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-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578493
1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol
CID 171566801
6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid
CID 139578538

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578580) is 2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is CCOc1cc(-c2ccc(C(C)n3ccc4c(F)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)ccn1.
What is the InChIKey of 2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is BHEHOBJLSQLBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4/c1-3-40-28-14-22(10-12-34-28)21-6-4-20(5-7-21)19(2)36-13-11-25-27(33)9-8-26(29(25)36)30(37)35-24-17-32(18-24)15-23(16-32)31(38)39/h4-14,19,23-24H,3,15-18H2,1-2H3,(H,35,37)(H,38,39).
What are the key properties of 2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 541.62 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).