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

C30H32ClN3O4 — CID 163494348

IUPAC2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(OC(C)C)c(C(=O)NC(CCO)Cc3c[nH]c4ccccc34)c2)cc1Cl
InChIInChI=1S/C30H32ClN3O4/c1-18(2)38-28-11-9-19(20-8-10-24(26(31)16-20)29(36)32-3)15-25(28)30(37)34-22(12-13-35)14-21-17-33-27-7-5-4-6-23(21)27/h4-11,15-18,22,33,35H,12-14H2,1-3H3,(H,32,36)(H,34,37)
InChIKeyCPKGFVKCYPLDDD-UHFFFAOYSA-N
MW534.06 g/mol
LogP5.36
Rot. Bonds10

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

2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide (PubChem CID 163494348) has the molecular formula C30H32ClN3O4 and a molecular weight of 534.06 g/mol. Its IUPAC name is 2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
PubChem CID163494348
Molecular FormulaC30H32ClN3O4
Molecular Weight534.06 g/mol
Exact Mass533.21
IUPAC Name2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(OC(C)C)c(C(=O)NC(CCO)Cc3c[nH]c4ccccc34)c2)cc1Cl
InChIInChI=1S/C30H32ClN3O4/c1-18(2)38-28-11-9-19(20-8-10-24(26(31)16-20)29(36)32-3)15-25(28)30(37)34-22(12-13-35)14-21-17-33-27-7-5-4-6-23(21)27/h4-11,15-18,22,33,35H,12-14H2,1-3H3,(H,32,36)(H,34,37)
InChIKeyCPKGFVKCYPLDDD-UHFFFAOYSA-N
XLogP5.36
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.06
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[3-[[1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
CID 25205661
5-(3,5-dimethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 71065400
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(hydroxymethyl)-2-propan-2-yloxybenzamide
CID 71036031
2-chloro-4-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-methoxyphenyl]-N-methylbenzamide
CID 69144153
6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide
CID 24959472
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-(trifluoromethyl)phenyl]benzamide
CID 71065386
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(5-hydroxypent-1-ynyl)-2-propan-2-yloxybenzamide
CID 25205465
5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 58831884
2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-propan-2-yloxyphenyl)benzamide
CID 58832058
5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 59804463
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 59804448
5-(3-chlorophenyl)-2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 58832162

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide?
The IUPAC name of 2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide (CID 163494348) is 2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(OC(C)C)c(C(=O)NC(CCO)Cc3c[nH]c4ccccc34)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide?
The InChIKey is CPKGFVKCYPLDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O4/c1-18(2)38-28-11-9-19(20-8-10-24(26(31)16-20)29(36)32-3)15-25(28)30(37)34-22(12-13-35)14-21-17-33-27-7-5-4-6-23(21)27/h4-11,15-18,22,33,35H,12-14H2,1-3H3,(H,32,36)(H,34,37).
What are the key properties of 2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide?
2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide has a molecular weight of 534.06 g/mol, XLogP of 5.36, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide is sourced from PubChem (CID 163494348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).