butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate

C31H32F2N2O3 — CID 25060538

IUPACbutyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H32F2N2O3/c1-4-5-15-38-31(37)23-12-13-24-27(17-23)35(19-21-9-7-6-8-10-21)29(20(2)3)28(24)30(36)34-18-22-11-14-25(32)26(33)16-22/h6-14,16-17,20H,4-5,15,18-19H2,1-3H3,(H,34,36)
InChIKeyURHAVMFSKVIAHW-UHFFFAOYSA-N
MW518.60 g/mol
LogP6.98
Rot. Bonds10

About butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate

butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate (PubChem CID 25060538) has the molecular formula C31H32F2N2O3 and a molecular weight of 518.60 g/mol. Its IUPAC name is butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate.

Molecular Properties

Compound Namebutyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
PubChem CID25060538
Molecular FormulaC31H32F2N2O3
Molecular Weight518.60 g/mol
Exact Mass518.24
IUPAC Namebutyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H32F2N2O3/c1-4-5-15-38-31(37)23-12-13-24-27(17-23)35(19-21-9-7-6-8-10-21)29(20(2)3)28(24)30(36)34-18-22-11-14-25(32)26(33)16-22/h6-14,16-17,20H,4-5,15,18-19H2,1-3H3,(H,34,36)
InChIKeyURHAVMFSKVIAHW-UHFFFAOYSA-N
XLogP6.98
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(4-fluorobenzoyl)-1-methyl-1,2,3,6-tetrahydro-azepino[4,5-b]indole-5-carboxylate
CID 10000577
Ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 10025364
ethyl 3-[(3,4-difluorophenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 10070121
Ethyl 1,1-dimethyl-3-(4-fluorobenzoyl)-1,2,3,6-tetrahydro-azepino[4,5-b]indole-5-carboxylate
CID 11750111
Ethyl 3-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25121533
Isopropyl 3-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223264
propyl 3-[(4-fluorophenyl)carbonyl]-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 25223265
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807
butyl 3-[(4-fluorophenyl)carbonyl]-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 25223266
1-Benzyl-N-(3,4-difluorobenzyl)-2-isopropyl-6-(1,3,4-oxadiazol-2-yl)-1H-indole-3-carboxamide
CID 59762338

Frequently Asked Questions

What is the IUPAC name of butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The IUPAC name of butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate (CID 25060538) is butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate.
What is the SMILES notation for butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The canonical SMILES for butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate is CCCCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
The InChIKey is URHAVMFSKVIAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O3/c1-4-5-15-38-31(37)23-12-13-24-27(17-23)35(19-21-9-7-6-8-10-21)29(20(2)3)28(24)30(36)34-18-22-11-14-25(32)26(33)16-22/h6-14,16-17,20H,4-5,15,18-19H2,1-3H3,(H,34,36).
What are the key properties of butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate?
butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate is sourced from PubChem (CID 25060538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).