(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide

C21H24N4O2 — CID 110286534

IUPAC(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
SMILESCN(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C21H24N4O2/c1-25(2)21(27)24-19(20(26)23-13-15-8-4-3-5-9-15)12-16-14-22-18-11-7-6-10-17(16)18/h3-11,14,19,22H,12-13H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyUKAUCJZCHWPRRO-IBGZPJMESA-N
MW364.45 g/mol
LogP2.67
Rot. Bonds6

About (2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide

(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide (PubChem CID 110286534) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
PubChem CID110286534
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
SMILESCN(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C21H24N4O2/c1-25(2)21(27)24-19(20(26)23-13-15-8-4-3-5-9-15)12-16-14-22-18-11-7-6-10-17(16)18/h3-11,14,19,22H,12-13H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyUKAUCJZCHWPRRO-IBGZPJMESA-N
XLogP2.67
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
benzyl N-[(2S)-1-[[2-[(dimethylamino)methyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24550315
(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 101338108
(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978358
[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
CID 174323303
2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide
CID 163322265

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide (CID 110286534) is (2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide is CN(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide?
The InChIKey is UKAUCJZCHWPRRO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O2/c1-25(2)21(27)24-19(20(26)23-13-15-8-4-3-5-9-15)12-16-14-22-18-11-7-6-10-17(16)18/h3-11,14,19,22H,12-13H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide?
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide has a molecular weight of 364.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 110286534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).