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

C27H30N2O5 — CID 14626847

IUPAC4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(CC2CC2)c2ccc(NC(=O)OC3CCCC3)cc12
InChIInChI=1S/C27H30N2O5/c1-33-25-13-19(26(30)31)9-8-18(25)12-20-16-29(15-17-6-7-17)24-11-10-21(14-23(20)24)28-27(32)34-22-4-2-3-5-22/h8-11,13-14,16-17,22H,2-7,12,15H2,1H3,(H,28,32)(H,30,31)
InChIKeyOITCGBQODCHTHA-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.84
Rot. Bonds8

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

4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14626847) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID14626847
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(CC2CC2)c2ccc(NC(=O)OC3CCCC3)cc12
InChIInChI=1S/C27H30N2O5/c1-33-25-13-19(26(30)31)9-8-18(25)12-20-16-29(15-17-6-7-17)24-11-10-21(14-23(20)24)28-27(32)34-22-4-2-3-5-22/h8-11,13-14,16-17,22H,2-7,12,15H2,1H3,(H,28,32)(H,30,31)
InChIKeyOITCGBQODCHTHA-UHFFFAOYSA-N
XLogP5.84
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid (CID 14626847) is 4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1cn(CC2CC2)c2ccc(NC(=O)OC3CCCC3)cc12.
What is the InChIKey of 4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is OITCGBQODCHTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-33-25-13-19(26(30)31)9-8-18(25)12-20-16-29(15-17-6-7-17)24-11-10-21(14-23(20)24)28-27(32)34-22-4-2-3-5-22/h8-11,13-14,16-17,22H,2-7,12,15H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 462.55 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(cyclopentyloxycarbonylamino)-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14626847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).