diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate

C37H35N3O5 — CID 88666007

IUPACdiphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(=O)N(c2ccccc2)c2ccccc2)ccc1Cn1ccc2ccc(N(C(C)=O)C3CCCC3)cc21
InChIInChI=1S/C37H35N3O5/c1-26(41)39(30-15-9-10-16-30)33-20-19-27-21-22-38(34(27)24-33)25-29-18-17-28(23-35(29)44-2)36(42)45-37(43)40(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-8,11-14,17-24,30H,9-10,15-16,25H2,1-2H3
InChIKeyFUUQTDSHYRMZSN-UHFFFAOYSA-N
MW601.70 g/mol
LogP8.11
Rot. Bonds8

About diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate

diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate (PubChem CID 88666007) has the molecular formula C37H35N3O5 and a molecular weight of 601.70 g/mol. Its IUPAC name is diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namediphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate
PubChem CID88666007
Molecular FormulaC37H35N3O5
Molecular Weight601.70 g/mol
Exact Mass601.26
IUPAC Namediphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(=O)N(c2ccccc2)c2ccccc2)ccc1Cn1ccc2ccc(N(C(C)=O)C3CCCC3)cc21
InChIInChI=1S/C37H35N3O5/c1-26(41)39(30-15-9-10-16-30)33-20-19-27-21-22-38(34(27)24-33)25-29-18-17-28(23-35(29)44-2)36(42)45-37(43)40(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-8,11-14,17-24,30H,9-10,15-16,25H2,1-2H3
InChIKeyFUUQTDSHYRMZSN-UHFFFAOYSA-N
XLogP8.11
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate?
The IUPAC name of diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate (CID 88666007) is diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate is COc1cc(C(=O)OC(=O)N(c2ccccc2)c2ccccc2)ccc1Cn1ccc2ccc(N(C(C)=O)C3CCCC3)cc21.
What is the InChIKey of diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate?
The InChIKey is FUUQTDSHYRMZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O5/c1-26(41)39(30-15-9-10-16-30)33-20-19-27-21-22-38(34(27)24-33)25-29-18-17-28(23-35(29)44-2)36(42)45-37(43)40(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-8,11-14,17-24,30H,9-10,15-16,25H2,1-2H3.
What are the key properties of diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate?
diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate has a molecular weight of 601.70 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 88666007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).