(E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

C19H26N4O — CID 42636362

IUPAC(E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESNC[C@H](CC1CCCCC1)NC(=O)/C=C/c1c[nH]c2ncccc12
InChIInChI=1S/C19H26N4O/c20-12-16(11-14-5-2-1-3-6-14)23-18(24)9-8-15-13-22-19-17(15)7-4-10-21-19/h4,7-10,13-14,16H,1-3,5-6,11-12,20H2,(H,21,22)(H,23,24)/b9-8+/t16-/m0/s1
InChIKeyHZDKDCCMUQRTJJ-FDMDGMSGSA-N
MW326.44 g/mol
LogP2.99
Rot. Bonds6

About (E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

(E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 42636362) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID42636362
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESNC[C@H](CC1CCCCC1)NC(=O)/C=C/c1c[nH]c2ncccc12
InChIInChI=1S/C19H26N4O/c20-12-16(11-14-5-2-1-3-6-14)23-18(24)9-8-15-13-22-19-17(15)7-4-10-21-19/h4,7-10,13-14,16H,1-3,5-6,11-12,20H2,(H,21,22)(H,23,24)/b9-8+/t16-/m0/s1
InChIKeyHZDKDCCMUQRTJJ-FDMDGMSGSA-N
XLogP2.99
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
CID 42635925
N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69014924
N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69014504
(E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride
CID 69009605
(E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 42635841
(E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
CID 42635931
N-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69012171
tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate
CID 69082890
3-[(2R)-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]indole-1-carboxamide
CID 91035630
(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 6859437
(2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
CID 6722942
N-cyclohexyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 53014081

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 42636362) is (E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is NC[C@H](CC1CCCCC1)NC(=O)/C=C/c1c[nH]c2ncccc12.
What is the InChIKey of (E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is HZDKDCCMUQRTJJ-FDMDGMSGSA-N. The full InChI is InChI=1S/C19H26N4O/c20-12-16(11-14-5-2-1-3-6-14)23-18(24)9-8-15-13-22-19-17(15)7-4-10-21-19/h4,7-10,13-14,16H,1-3,5-6,11-12,20H2,(H,21,22)(H,23,24)/b9-8+/t16-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
(E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 326.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 42636362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).