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

C23H22N4O — CID 42635841

IUPAC(E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESNC[C@H](Cc1ccc2ccccc2c1)NC(=O)/C=C/c1c[nH]c2ncccc12
InChIInChI=1S/C23H22N4O/c24-14-20(13-16-7-8-17-4-1-2-5-18(17)12-16)27-22(28)10-9-19-15-26-23-21(19)6-3-11-25-23/h1-12,15,20H,13-14,24H2,(H,25,26)(H,27,28)/b10-9+/t20-/m0/s1
InChIKeyVSJIUCSDIGQWAP-XTXLJPNXSA-N
MW370.46 g/mol
LogP3.42
Rot. Bonds6

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

(E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 42635841) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is (E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID42635841
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name(E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESNC[C@H](Cc1ccc2ccccc2c1)NC(=O)/C=C/c1c[nH]c2ncccc12
InChIInChI=1S/C23H22N4O/c24-14-20(13-16-7-8-17-4-1-2-5-18(17)12-16)27-22(28)10-9-19-15-26-23-21(19)6-3-11-25-23/h1-12,15,20H,13-14,24H2,(H,25,26)(H,27,28)/b10-9+/t20-/m0/s1
InChIKeyVSJIUCSDIGQWAP-XTXLJPNXSA-N
XLogP3.42
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.42
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

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-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
CID 42635925
(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-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69014924
(E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 42636362
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)-N-(1-imidazol-1-yl-3-phenylpropan-2-yl)-3-naphthalen-1-ylprop-2-enamide
CID 155683411
(E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 42636168
(E)-3-(5-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 118264157

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (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) is (E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-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-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is NC[C@H](Cc1ccc2ccccc2c1)NC(=O)/C=C/c1c[nH]c2ncccc12.
What is the InChIKey of (E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is VSJIUCSDIGQWAP-XTXLJPNXSA-N. The full InChI is InChI=1S/C23H22N4O/c24-14-20(13-16-7-8-17-4-1-2-5-18(17)12-16)27-22(28)10-9-19-15-26-23-21(19)6-3-11-25-23/h1-12,15,20H,13-14,24H2,(H,25,26)(H,27,28)/b10-9+/t20-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
(E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 370.46 g/mol, XLogP of 3.42, 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-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 42635841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).