1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid

C27H29N3O4 — CID 67713632

IUPAC1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCn3ccc4c(N5CCCCC5)c(C(=O)O)ccc43)c2c1
InChIInChI=1S/C27H29N3O4/c31-26(32)18-7-9-23-22(16-18)19(17-28-23)6-2-5-12-29-15-11-20-24(29)10-8-21(27(33)34)25(20)30-13-3-1-4-14-30/h7-11,15-17,28H,1-6,12-14H2,(H,31,32)(H,33,34)
InChIKeySRIBVECJUKKGQG-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.53
Rot. Bonds8

About 1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid

1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid (PubChem CID 67713632) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid
PubChem CID67713632
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCn3ccc4c(N5CCCCC5)c(C(=O)O)ccc43)c2c1
InChIInChI=1S/C27H29N3O4/c31-26(32)18-7-9-23-22(16-18)19(17-28-23)6-2-5-12-29-15-11-20-24(29)10-8-21(27(33)34)25(20)30-13-3-1-4-14-30/h7-11,15-17,28H,1-6,12-14H2,(H,31,32)(H,33,34)
InChIKeySRIBVECJUKKGQG-UHFFFAOYSA-N
XLogP5.53
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid?
The IUPAC name of 1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid (CID 67713632) is 1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid.
What is the SMILES notation for 1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid?
The canonical SMILES for 1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCn3ccc4c(N5CCCCC5)c(C(=O)O)ccc43)c2c1.
What is the InChIKey of 1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid?
The InChIKey is SRIBVECJUKKGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-26(32)18-7-9-23-22(16-18)19(17-28-23)6-2-5-12-29-15-11-20-24(29)10-8-21(27(33)34)25(20)30-13-3-1-4-14-30/h7-11,15-17,28H,1-6,12-14H2,(H,31,32)(H,33,34).
What are the key properties of 1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid?
1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-piperidin-1-ylindole-5-carboxylic acid is sourced from PubChem (CID 67713632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).