2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide

C30H29ClN4O3 — CID 25205661

IUPAC2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(OC(C)C)c(C(=O)NC(CC#N)Cc3c[nH]c4ccccc34)c2)cc1Cl
InChIInChI=1S/C30H29ClN4O3/c1-18(2)38-28-11-9-19(20-8-10-24(26(31)16-20)29(36)33-3)15-25(28)30(37)35-22(12-13-32)14-21-17-34-27-7-5-4-6-23(21)27/h4-11,15-18,22,34H,12,14H2,1-3H3,(H,33,36)(H,35,37)
InChIKeyVGOOBNHPBPXZNX-UHFFFAOYSA-N
MW529.04 g/mol
LogP5.89
Rot. Bonds9

About 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide

2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide (PubChem CID 25205661) has the molecular formula C30H29ClN4O3 and a molecular weight of 529.04 g/mol. Its IUPAC name is 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
PubChem CID25205661
Molecular FormulaC30H29ClN4O3
Molecular Weight529.04 g/mol
Exact Mass528.19
IUPAC Name2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(OC(C)C)c(C(=O)NC(CC#N)Cc3c[nH]c4ccccc34)c2)cc1Cl
InChIInChI=1S/C30H29ClN4O3/c1-18(2)38-28-11-9-19(20-8-10-24(26(31)16-20)29(36)33-3)15-25(28)30(37)35-22(12-13-32)14-21-17-34-27-7-5-4-6-23(21)27/h4-11,15-18,22,34H,12,14H2,1-3H3,(H,33,36)(H,35,37)
InChIKeyVGOOBNHPBPXZNX-UHFFFAOYSA-N
XLogP5.89
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
CID 163494348
2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]-N,N-diethylbenzamide
CID 25205978
N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine
CID 143753668
N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-(trifluoromethoxy)benzamide
CID 25205979
5-(3-chlorophenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 25205488
5-(3,5-dimethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 71065400
5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 25205147
5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 59804463
5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 25206940
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(hydroxymethyl)-2-propan-2-yloxybenzamide
CID 71036031
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 59804448
2-chloro-4-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-methoxyphenyl]-N-methylbenzamide
CID 69144153

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide?
The IUPAC name of 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide (CID 25205661) is 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(OC(C)C)c(C(=O)NC(CC#N)Cc3c[nH]c4ccccc34)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide?
The InChIKey is VGOOBNHPBPXZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3/c1-18(2)38-28-11-9-19(20-8-10-24(26(31)16-20)29(36)33-3)15-25(28)30(37)35-22(12-13-32)14-21-17-34-27-7-5-4-6-23(21)27/h4-11,15-18,22,34H,12,14H2,1-3H3,(H,33,36)(H,35,37).
What are the key properties of 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide?
2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide has a molecular weight of 529.04 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide is sourced from PubChem (CID 25205661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).