3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid

C25H34N2O2 — CID 56986015

IUPAC3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(CCCCN3CCC4C(CC5CCCCC54)C3)c[nH]c12
InChIInChI=1S/C25H34N2O2/c28-25(29)23-10-5-9-22-18(15-26-24(22)23)7-3-4-12-27-13-11-21-19(16-27)14-17-6-1-2-8-20(17)21/h5,9-10,15,17,19-21,26H,1-4,6-8,11-14,16H2,(H,28,29)
InChIKeyKAJAWTHDQMEZQO-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.34
Rot. Bonds6

About 3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid

3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid (PubChem CID 56986015) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid
PubChem CID56986015
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(CCCCN3CCC4C(CC5CCCCC54)C3)c[nH]c12
InChIInChI=1S/C25H34N2O2/c28-25(29)23-10-5-9-22-18(15-26-24(22)23)7-3-4-12-27-13-11-21-19(16-27)14-17-6-1-2-8-20(17)21/h5,9-10,15,17,19-21,26H,1-4,6-8,11-14,16H2,(H,28,29)
InChIKeyKAJAWTHDQMEZQO-UHFFFAOYSA-N
XLogP5.34
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid with MolForge

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Related Compounds

3-[4-(9-hydroxy-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
CID 57109142
7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole
CID 70046544
3-[(dimethylamino)methyl]-1H-indole-7-carboxylic acid
CID 593496
3-[4-[3-(3-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-6-carboxylic acid
CID 19786713
3-[4-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid
CID 21243262
3-[4-[3-(3-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indol-5-ol
CID 70044177
3-[4-[3-(2-fluorophenyl)piperidin-1-yl]butyl]-1H-indole
CID 70044838
3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid
CID 169222141
3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
CID 117182125
methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate
CID 19438891
3-[4-[3-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19786740
2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid
CID 173040182

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid (CID 56986015) is 3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid is O=C(O)c1cccc2c(CCCCN3CCC4C(CC5CCCCC54)C3)c[nH]c12.
What is the InChIKey of 3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid?
The InChIKey is KAJAWTHDQMEZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c28-25(29)23-10-5-9-22-18(15-26-24(22)23)7-3-4-12-27-13-11-21-19(16-27)14-17-6-1-2-8-20(17)21/h5,9-10,15,17,19-21,26H,1-4,6-8,11-14,16H2,(H,28,29).
What are the key properties of 3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid?
3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid has a molecular weight of 394.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 56986015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).