2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C30H28ClF3N4O2 — CID 5116020

IUPAC2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN(C(=O)Nc1cccc(Cl)c1)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H28ClF3N4O2/c31-23-4-3-5-24(16-23)36-29(40)38(25-12-13-25)19-28(39)37(18-20-8-10-22(11-9-20)30(32,33)34)15-14-21-17-35-27-7-2-1-6-26(21)27/h1-11,16-17,25,35H,12-15,18-19H2,(H,36,40)
InChIKeyHZNQDHHJULOLMB-UHFFFAOYSA-N
MW569.03 g/mol
LogP7.11
Rot. Bonds9

About 2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 5116020) has the molecular formula C30H28ClF3N4O2 and a molecular weight of 569.03 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID5116020
Molecular FormulaC30H28ClF3N4O2
Molecular Weight569.03 g/mol
Exact Mass568.19
IUPAC Name2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN(C(=O)Nc1cccc(Cl)c1)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H28ClF3N4O2/c31-23-4-3-5-24(16-23)36-29(40)38(25-12-13-25)19-28(39)37(18-20-8-10-22(11-9-20)30(32,33)34)15-14-21-17-35-27-7-2-1-6-26(21)27/h1-11,16-17,25,35H,12-15,18-19H2,(H,36,40)
InChIKeyHZNQDHHJULOLMB-UHFFFAOYSA-N
XLogP7.11
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.03
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 42772681
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3478324
2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4574808
2-[(4-chlorophenyl)carbamoyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 46122001
N-cyclopropyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4129679
N-cyclopropyl-4-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide
CID 3278421
2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3285837
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide
CID 42772097
1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42695868
3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4191978
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5122048
2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42771081

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 5116020) is 2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CN(C(=O)Nc1cccc(Cl)c1)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is HZNQDHHJULOLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N4O2/c31-23-4-3-5-24(16-23)36-29(40)38(25-12-13-25)19-28(39)37(18-20-8-10-22(11-9-20)30(32,33)34)15-14-21-17-35-27-7-2-1-6-26(21)27/h1-11,16-17,25,35H,12-15,18-19H2,(H,36,40).
What are the key properties of 2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 569.03 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 5116020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).