(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide

C22H28N4O — CID 166025605

IUPAC(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)NC[C@H](Cc1ccc2[nH]ncc2c1)N(C)C)c1ccccc1
InChIInChI=1S/C22H28N4O/c1-16(18-7-5-4-6-8-18)11-22(27)23-15-20(26(2)3)13-17-9-10-21-19(12-17)14-24-25-21/h4-10,12,14,16,20H,11,13,15H2,1-3H3,(H,23,27)(H,24,25)/t16-,20-/m0/s1
InChIKeyWNUKUSFUXHEIEM-JXFKEZNVSA-N
MW364.49 g/mol
LogP3.35
Rot. Bonds8

About (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide

(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide (PubChem CID 166025605) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide
PubChem CID166025605
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)NC[C@H](Cc1ccc2[nH]ncc2c1)N(C)C)c1ccccc1
InChIInChI=1S/C22H28N4O/c1-16(18-7-5-4-6-8-18)11-22(27)23-15-20(26(2)3)13-17-9-10-21-19(12-17)14-24-25-21/h4-10,12,14,16,20H,11,13,15H2,1-3H3,(H,23,27)(H,24,25)/t16-,20-/m0/s1
InChIKeyWNUKUSFUXHEIEM-JXFKEZNVSA-N
XLogP3.35
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide (CID 166025605) is (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide is C[C@@H](CC(=O)NC[C@H](Cc1ccc2[nH]ncc2c1)N(C)C)c1ccccc1.
What is the InChIKey of (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide?
The InChIKey is WNUKUSFUXHEIEM-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H28N4O/c1-16(18-7-5-4-6-8-18)11-22(27)23-15-20(26(2)3)13-17-9-10-21-19(12-17)14-24-25-21/h4-10,12,14,16,20H,11,13,15H2,1-3H3,(H,23,27)(H,24,25)/t16-,20-/m0/s1.
What are the key properties of (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide?
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide has a molecular weight of 364.49 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide is sourced from PubChem (CID 166025605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).