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

C25H34N2O3 — CID 57109142

IUPAC3-[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
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCC4C(C3)C(O)C3CCCCC34)c2c1
InChIInChI=1S/C25H34N2O3/c28-24-20-7-2-1-6-18(20)19-10-12-27(15-22(19)24)11-4-3-5-17-14-26-23-9-8-16(25(29)30)13-21(17)23/h8-9,13-14,18-20,22,24,26,28H,1-7,10-12,15H2,(H,29,30)
InChIKeyYPOLVGCLQZWCFO-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.31
Rot. Bonds6

About 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

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 (PubChem CID 57109142) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID57109142
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name3-[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
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCC4C(C3)C(O)C3CCCCC34)c2c1
InChIInChI=1S/C25H34N2O3/c28-24-20-7-2-1-6-18(20)19-10-12-27(15-22(19)24)11-4-3-5-17-14-26-23-9-8-16(25(29)30)13-21(17)23/h8-9,13-14,18-20,22,24,26,28H,1-7,10-12,15H2,(H,29,30)
InChIKeyYPOLVGCLQZWCFO-UHFFFAOYSA-N
XLogP4.31
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[4-[3-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19786740
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67713635
2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol
CID 57261851
3-(3-hydroxypropyl)-1H-indole-5-carboxylic acid
CID 19921669
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
3-[3-[4-(5-methoxy-1H-indol-2-yl)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid
CID 22364674
3-[4-[3-(3-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-6-carboxylic acid
CID 19786713
3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67883226
3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
CID 21243328
3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 21190443

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc2[nH]cc(CCCCN3CCC4C(C3)C(O)C3CCCCC34)c2c1.
What is the InChIKey of 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?
The InChIKey is YPOLVGCLQZWCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c28-24-20-7-2-1-6-18(20)19-10-12-27(15-22(19)24)11-4-3-5-17-14-26-23-9-8-16(25(29)30)13-21(17)23/h8-9,13-14,18-20,22,24,26,28H,1-7,10-12,15H2,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 410.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57109142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).