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

C27H29N3O4 — CID 67713416

IUPAC3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCC(OC(=O)c4ccc5[nH]ccc5c4)CC3)c2c1
InChIInChI=1S/C27H29N3O4/c31-26(32)19-4-7-25-23(16-19)21(17-29-25)3-1-2-12-30-13-9-22(10-14-30)34-27(33)20-5-6-24-18(15-20)8-11-28-24/h4-8,11,15-17,22,28-29H,1-3,9-10,12-14H2,(H,31,32)
InChIKeyDTFBLCQNOXZFCW-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.99
Rot. Bonds8

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

3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 67713416) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID67713416
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCC(OC(=O)c4ccc5[nH]ccc5c4)CC3)c2c1
InChIInChI=1S/C27H29N3O4/c31-26(32)19-4-7-25-23(16-19)21(17-29-25)3-1-2-12-30-13-9-22(10-14-30)34-27(33)20-5-6-24-18(15-20)8-11-28-24/h4-8,11,15-17,22,28-29H,1-3,9-10,12-14H2,(H,31,32)
InChIKeyDTFBLCQNOXZFCW-UHFFFAOYSA-N
XLogP4.99
TPSA98.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.99
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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Related Compounds

CID 656665
CID 656665
CID 57364
CID 57364
CID 656664
CID 656664
CID 2737635
CID 2737635
CID 74280
CID 74280
CID 9818540
CID 9818540
CID 5595
CID 5595
CID 128618
CID 128618
CID 11326613
CID 11326613
CID 10199314
CID 10199314
CID 5329139
CID 5329139
CID 5331086
CID 5331086

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 67713416) is 3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCN3CCC(OC(=O)c4ccc5[nH]ccc5c4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is DTFBLCQNOXZFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-26(32)19-4-7-25-23(16-19)21(17-29-25)3-1-2-12-30-13-9-22(10-14-30)34-27(33)20-5-6-24-18(15-20)8-11-28-24/h4-8,11,15-17,22,28-29H,1-3,9-10,12-14H2,(H,31,32).
What are the key properties of 3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67713416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).