(2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone

C29H27ClN4O — CID 139422885

IUPAC(2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
SMILESCC(CN[C@H](C(=O)c1c[nH]c2cc(-c3cnn(C)c3)ccc12)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H27ClN4O/c1-19(20-8-11-24(30)12-9-20)15-32-28(21-6-4-3-5-7-21)29(35)26-17-31-27-14-22(10-13-25(26)27)23-16-33-34(2)18-23/h3-14,16-19,28,31-32H,15H2,1-2H3/t19?,28-/m0/s1
InChIKeyPCYHEEQFXWHJDX-JEBGQCBNSA-N
MW483.02 g/mol
LogP6.54
Rot. Bonds8

About (2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone

(2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone (PubChem CID 139422885) has the molecular formula C29H27ClN4O and a molecular weight of 483.02 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
PubChem CID139422885
Molecular FormulaC29H27ClN4O
Molecular Weight483.02 g/mol
Exact Mass482.19
IUPAC Name(2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
SMILESCC(CN[C@H](C(=O)c1c[nH]c2cc(-c3cnn(C)c3)ccc12)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H27ClN4O/c1-19(20-8-11-24(30)12-9-20)15-32-28(21-6-4-3-5-7-21)29(35)26-17-31-27-14-22(10-13-25(26)27)23-16-33-34(2)18-23/h3-14,16-19,28,31-32H,15H2,1-2H3/t19?,28-/m0/s1
InChIKeyPCYHEEQFXWHJDX-JEBGQCBNSA-N
XLogP6.54
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.02
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone (CID 139422885) is (2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone is CC(CN[C@H](C(=O)c1c[nH]c2cc(-c3cnn(C)c3)ccc12)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The InChIKey is PCYHEEQFXWHJDX-JEBGQCBNSA-N. The full InChI is InChI=1S/C29H27ClN4O/c1-19(20-8-11-24(30)12-9-20)15-32-28(21-6-4-3-5-7-21)29(35)26-17-31-27-14-22(10-13-25(26)27)23-16-33-34(2)18-23/h3-14,16-19,28,31-32H,15H2,1-2H3/t19?,28-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
(2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone has a molecular weight of 483.02 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone is sourced from PubChem (CID 139422885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).