[2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate

C30H29FN4O4 — CID 175407682

IUPAC[2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate
SMILESNCC(=O)OCc1ccccc1C(=O)n1cc(NC(=O)Nc2ccc(C3CCCC3)cc2)c2cc(F)ccc21
InChIInChI=1S/C30H29FN4O4/c31-22-11-14-27-25(15-22)26(34-30(38)33-23-12-9-20(10-13-23)19-5-1-2-6-19)17-35(27)29(37)24-8-4-3-7-21(24)18-39-28(36)16-32/h3-4,7-15,17,19H,1-2,5-6,16,18,32H2,(H2,33,34,38)
InChIKeyUPCWCLDFXOPXFC-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.77
Rot. Bonds7

About [2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate

[2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate (PubChem CID 175407682) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is [2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate
PubChem CID175407682
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Name[2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate
SMILESNCC(=O)OCc1ccccc1C(=O)n1cc(NC(=O)Nc2ccc(C3CCCC3)cc2)c2cc(F)ccc21
InChIInChI=1S/C30H29FN4O4/c31-22-11-14-27-25(15-22)26(34-30(38)33-23-12-9-20(10-13-23)19-5-1-2-6-19)17-35(27)29(37)24-8-4-3-7-21(24)18-39-28(36)16-32/h3-4,7-15,17,19H,1-2,5-6,16,18,32H2,(H2,33,34,38)
InChIKeyUPCWCLDFXOPXFC-UHFFFAOYSA-N
XLogP5.77
TPSA115.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate with MolForge

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Related Compounds

[2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175407791
[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175408289
2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
CID 175888326
benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
CID 175407639
1-(4-cyclohexylphenyl)-3-(2-fluorophenyl)urea
CID 143736831
2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid
CID 175407691
(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride
CID 175407732
[[3-[(4-cyclopropylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino] propanoate
CID 174545756
(4-cyclopentylphenyl)urea
CID 130193151
[2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate
CID 170761035
2-[2-[(4-fluorophenyl)carbamoylamino]phenyl]acetamide
CID 90271537
1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(4-fluorophenyl)urea
CID 90562232

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate?
The IUPAC name of [2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate (CID 175407682) is [2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate.
What is the SMILES notation for [2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate?
The canonical SMILES for [2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate is NCC(=O)OCc1ccccc1C(=O)n1cc(NC(=O)Nc2ccc(C3CCCC3)cc2)c2cc(F)ccc21.
What is the InChIKey of [2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate?
The InChIKey is UPCWCLDFXOPXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c31-22-11-14-27-25(15-22)26(34-30(38)33-23-12-9-20(10-13-23)19-5-1-2-6-19)17-35(27)29(37)24-8-4-3-7-21(24)18-39-28(36)16-32/h3-4,7-15,17,19H,1-2,5-6,16,18,32H2,(H2,33,34,38).
What are the key properties of [2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate?
[2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate has a molecular weight of 528.58 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate is sourced from PubChem (CID 175407682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).