N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen

C25H33N5O — CID 144782211

IUPACN-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen
SMILESC=N/C=C(/c1ccc(-c2ccc3cc[nH]c3c2)nc1)N(C)[C@@H]1CC[C@H](NC(=O)CC)C1.[H][H].[H][H]
InChIInChI=1S/C25H29N5O.2H2/c1-4-25(31)29-20-8-9-21(14-20)30(3)24(16-26-2)19-7-10-22(28-15-19)18-6-5-17-11-12-27-23(17)13-18;;/h5-7,10-13,15-16,20-21,27H,2,4,8-9,14H2,1,3H3,(H,29,31);2*1H/b24-16-;;/t20-,21+;;/m0../s1
InChIKeyJDEZGQPWUUMQKL-PHXULVGNSA-N
MW419.57 g/mol
LogP5.10
Rot. Bonds7

About N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen

N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen (PubChem CID 144782211) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen
PubChem CID144782211
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC NameN-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen
SMILESC=N/C=C(/c1ccc(-c2ccc3cc[nH]c3c2)nc1)N(C)[C@@H]1CC[C@H](NC(=O)CC)C1.[H][H].[H][H]
InChIInChI=1S/C25H29N5O.2H2/c1-4-25(31)29-20-8-9-21(14-20)30(3)24(16-26-2)19-7-10-22(28-15-19)18-6-5-17-11-12-27-23(17)13-18;;/h5-7,10-13,15-16,20-21,27H,2,4,8-9,14H2,1,3H3,(H,29,31);2*1H/b24-16-;;/t20-,21+;;/m0../s1
InChIKeyJDEZGQPWUUMQKL-PHXULVGNSA-N
XLogP5.10
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(1H-indol-5-yl)-N-methyl-N-[3-(propanoylamino)cyclopentyl]benzamide
CID 144760257
N-[(1S)-3-[3-[4-(1H-indol-6-yl)phenyl]-1,2,4-triazol-4-yl]cyclopentyl]propanamide
CID 144782203
cyclopentane;(Z)-N,N-dimethyl-2-(methylideneamino)-1-[4-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]ethenamine;propanamide
CID 144782191
4-(1,3-benzothiazol-2-yl)-N-methyl-N-[3-(propanoylamino)cyclopentyl]benzamide
CID 123313242
1-[(3S)-1-[6-(1H-indol-6-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95228280
6-(1H-indol-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 155010351
N-methyl-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide
CID 137001062
4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide
CID 121317390
N-(3-ethylcyclohexyl)-1H-indole-6-carboxamide
CID 64743570
4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide
CID 137001063
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-1H-indole-5-carboxamide
CID 63719157
(1S,5R)-N-[6-(1H-indol-6-yl)-3-pyridinyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 66787176

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen?
The IUPAC name of N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen (CID 144782211) is N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen.
What is the SMILES notation for N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen?
The canonical SMILES for N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen is C=N/C=C(/c1ccc(-c2ccc3cc[nH]c3c2)nc1)N(C)[C@@H]1CC[C@H](NC(=O)CC)C1.[H][H].[H][H].
What is the InChIKey of N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen?
The InChIKey is JDEZGQPWUUMQKL-PHXULVGNSA-N. The full InChI is InChI=1S/C25H29N5O.2H2/c1-4-25(31)29-20-8-9-21(14-20)30(3)24(16-26-2)19-7-10-22(28-15-19)18-6-5-17-11-12-27-23(17)13-18;;/h5-7,10-13,15-16,20-21,27H,2,4,8-9,14H2,1,3H3,(H,29,31);2*1H/b24-16-;;/t20-,21+;;/m0../s1.
What are the key properties of N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen?
N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen has a molecular weight of 419.57 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[(Z)-1-[6-(1H-indol-6-yl)-3-pyridinyl]-2-(methylideneamino)ethenyl]-methylamino]cyclopentyl]propanamide;molecular hydrogen is sourced from PubChem (CID 144782211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).