(4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide

C22H22Cl2N2O3 — CID 69485600

IUPAC(4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
SMILESCC[C@@H](CCC(N)=O)c1c(C)n(C(=O)c2ccc(Cl)c(Cl)c2)c2ccc(O)cc12
InChIInChI=1S/C22H22Cl2N2O3/c1-3-13(5-9-20(25)28)21-12(2)26(19-8-6-15(27)11-16(19)21)22(29)14-4-7-17(23)18(24)10-14/h4,6-8,10-11,13,27H,3,5,9H2,1-2H3,(H2,25,28)/t13-/m0/s1
InChIKeyJTAYHVNEMLBCNI-ZDUSSCGKSA-N
MW433.34 g/mol
LogP5.41
Rot. Bonds6

About (4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide

(4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide (PubChem CID 69485600) has the molecular formula C22H22Cl2N2O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is (4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide.

Molecular Properties

Compound Name(4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
PubChem CID69485600
Molecular FormulaC22H22Cl2N2O3
Molecular Weight433.34 g/mol
Exact Mass432.10
IUPAC Name(4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
SMILESCC[C@@H](CCC(N)=O)c1c(C)n(C(=O)c2ccc(Cl)c(Cl)c2)c2ccc(O)cc12
InChIInChI=1S/C22H22Cl2N2O3/c1-3-13(5-9-20(25)28)21-12(2)26(19-8-6-15(27)11-16(19)21)22(29)14-4-7-17(23)18(24)10-14/h4,6-8,10-11,13,27H,3,5,9H2,1-2H3,(H2,25,28)/t13-/m0/s1
InChIKeyJTAYHVNEMLBCNI-ZDUSSCGKSA-N
XLogP5.41
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 59029128
(4S)-4-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]pentanamide
CID 69485632
(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanamide
CID 69488919
2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid
CID 87892692
2-[1-(4-bromobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
CID 91303928
2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
CID 91518735
3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
CID 69487305
(4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
CID 69487730
1-(3,4-dichlorobenzoyl)-2-methylindole-3-carboxamide
CID 91690481
(2R)-2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 69485526
2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid
CID 69487709
3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid
CID 69487453

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide?
The IUPAC name of (4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide (CID 69485600) is (4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide.
What is the SMILES notation for (4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide?
The canonical SMILES for (4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide is CC[C@@H](CCC(N)=O)c1c(C)n(C(=O)c2ccc(Cl)c(Cl)c2)c2ccc(O)cc12.
What is the InChIKey of (4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide?
The InChIKey is JTAYHVNEMLBCNI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3/c1-3-13(5-9-20(25)28)21-12(2)26(19-8-6-15(27)11-16(19)21)22(29)14-4-7-17(23)18(24)10-14/h4,6-8,10-11,13,27H,3,5,9H2,1-2H3,(H2,25,28)/t13-/m0/s1.
What are the key properties of (4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide?
(4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide has a molecular weight of 433.34 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide is sourced from PubChem (CID 69485600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).