(2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide

C25H21N5O3 — CID 171359781

IUPAC(2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide
SMILESN#Cc1ccccc1Oc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(N)=O)cc1
InChIInChI=1S/C25H21N5O3/c26-14-16-5-1-4-8-23(16)33-19-11-9-18(10-12-19)29-24(31)22(30-25(27)32)13-17-15-28-21-7-3-2-6-20(17)21/h1-12,15,22,28H,13H2,(H,29,31)(H3,27,30,32)/t22-/m0/s1
InChIKeyVWFHHFDAZIUROV-QFIPXVFZSA-N
MW439.48 g/mol
LogP4.05
Rot. Bonds7

About (2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide

(2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 171359781) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide
PubChem CID171359781
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name(2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide
SMILESN#Cc1ccccc1Oc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(N)=O)cc1
InChIInChI=1S/C25H21N5O3/c26-14-16-5-1-4-8-23(16)33-19-11-9-18(10-12-19)29-24(31)22(30-25(27)32)13-17-15-28-21-7-3-2-6-20(17)21/h1-12,15,22,28H,13H2,(H,29,31)(H3,27,30,32)/t22-/m0/s1
InChIKeyVWFHHFDAZIUROV-QFIPXVFZSA-N
XLogP4.05
TPSA133.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 10072609
2-acetamido-N-(4-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 51161582
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)-N-naphthalen-2-ylpropanamide
CID 7022352
N-[1-[4-[2-(dimethylamino)-2-oxoethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55651213
benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate
CID 5172770
3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
CID 177375477
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 2213502
benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 2213469
(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide
CID 131941131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide (CID 171359781) is (2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide is N#Cc1ccccc1Oc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(N)=O)cc1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is VWFHHFDAZIUROV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21N5O3/c26-14-16-5-1-4-8-23(16)33-19-11-9-18(10-12-19)29-24(31)22(30-25(27)32)13-17-15-28-21-7-3-2-6-20(17)21/h1-12,15,22,28H,13H2,(H,29,31)(H3,27,30,32)/t22-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 439.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-[4-(2-cyanophenoxy)phenyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 171359781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).