4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid

C28H32N2O5 — CID 14626848

IUPAC4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C2CCCC2)c2ccc(NC(=O)OC3CCCC3)cc12
InChIInChI=1S/C28H32N2O5/c1-34-26-15-19(27(31)32)11-10-18(26)14-20-17-30(22-6-2-3-7-22)25-13-12-21(16-24(20)25)29-28(33)35-23-8-4-5-9-23/h10-13,15-17,22-23H,2-9,14H2,1H3,(H,29,33)(H,31,32)
InChIKeyTZUYQVOOCRFQSD-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.55
Rot. Bonds7

About 4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid

4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14626848) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID14626848
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C2CCCC2)c2ccc(NC(=O)OC3CCCC3)cc12
InChIInChI=1S/C28H32N2O5/c1-34-26-15-19(27(31)32)11-10-18(26)14-20-17-30(22-6-2-3-7-22)25-13-12-21(16-24(20)25)29-28(33)35-23-8-4-5-9-23/h10-13,15-17,22-23H,2-9,14H2,1H3,(H,29,33)(H,31,32)
InChIKeyTZUYQVOOCRFQSD-UHFFFAOYSA-N
XLogP6.55
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid (CID 14626848) is 4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1cn(C2CCCC2)c2ccc(NC(=O)OC3CCCC3)cc12.
What is the InChIKey of 4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is TZUYQVOOCRFQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-34-26-15-19(27(31)32)11-10-18(26)14-20-17-30(22-6-2-3-7-22)25-13-12-21(16-24(20)25)29-28(33)35-23-8-4-5-9-23/h10-13,15-17,22-23H,2-9,14H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 476.57 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclopentyl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14626848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).