3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid

C27H30N4O3 — CID 67713635

IUPAC3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCC(NC(=O)c4ccc5[nH]ccc5c4)CC3)c2c1
InChIInChI=1S/C27H30N4O3/c32-26(19-4-6-24-18(15-19)8-11-28-24)30-22-9-13-31(14-10-22)12-2-1-3-21-17-29-25-7-5-20(27(33)34)16-23(21)25/h4-8,11,15-17,22,28-29H,1-3,9-10,12-14H2,(H,30,32)(H,33,34)
InChIKeyGYPAJDMBNKUEIF-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.56
Rot. Bonds8

About 3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid

3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 67713635) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID67713635
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCC(NC(=O)c4ccc5[nH]ccc5c4)CC3)c2c1
InChIInChI=1S/C27H30N4O3/c32-26(19-4-6-24-18(15-19)8-11-28-24)30-22-9-13-31(14-10-22)12-2-1-3-21-17-29-25-7-5-20(27(33)34)16-23(21)25/h4-8,11,15-17,22,28-29H,1-3,9-10,12-14H2,(H,30,32)(H,33,34)
InChIKeyGYPAJDMBNKUEIF-UHFFFAOYSA-N
XLogP4.56
TPSA101.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]acetic acid
CID 121494840
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
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
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
3-[4-[5-(piperidin-4-ylcarbamoyl)indol-1-yl]butyl]-1H-indole-5-carboxamide
CID 22364702
3-[4-[3-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19786740
3-[3-[4-(5-methoxy-1H-indol-2-yl)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid
CID 22364674
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
N-pyrrolidin-3-yl-1H-indole-5-carboxamide
CID 63747913
N-(1-butylpiperidin-4-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103763066
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 67713635) is 3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCN3CCC(NC(=O)c4ccc5[nH]ccc5c4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is GYPAJDMBNKUEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-26(19-4-6-24-18(15-19)8-11-28-24)30-22-9-13-31(14-10-22)12-2-1-3-21-17-29-25-7-5-20(27(33)34)16-23(21)25/h4-8,11,15-17,22,28-29H,1-3,9-10,12-14H2,(H,30,32)(H,33,34).
What are the key properties of 3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 4.56, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67713635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).