N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide

C22H25N5O — CID 155076942

IUPACN-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCC=C(NCc2ncccn2)C1
InChIInChI=1S/C22H25N5O/c1-2-27(22(28)20-13-16-7-3-4-10-19(16)26-20)18-9-5-8-17(14-18)25-15-21-23-11-6-12-24-21/h3-4,6-8,10-13,18,25-26H,2,5,9,14-15H2,1H3/t18-/m0/s1
InChIKeyPUKFTAMQPJEOAA-SFHVURJKSA-N
MW375.48 g/mol
LogP3.65
Rot. Bonds6

About N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide

N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide (PubChem CID 155076942) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide
PubChem CID155076942
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC NameN-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCC=C(NCc2ncccn2)C1
InChIInChI=1S/C22H25N5O/c1-2-27(22(28)20-13-16-7-3-4-10-19(16)26-20)18-9-5-8-17(14-18)25-15-21-23-11-6-12-24-21/h3-4,6-8,10-13,18,25-26H,2,5,9,14-15H2,1H3/t18-/m0/s1
InChIKeyPUKFTAMQPJEOAA-SFHVURJKSA-N
XLogP3.65
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-[(1S)-3-[(4-methylsulfonylphenyl)methylamino]cyclohex-3-en-1-yl]-1H-indole-2-carboxamide
CID 142389886
N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 135170788
N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 135171127
tert-butyl N-[(1R,3S)-3-[ethyl(1H-indole-2-carbonyl)amino]cyclohexyl]carbamate
CID 135170778
N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide
CID 155077123
N-ethyl-N-[(1S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]-1H-indole-2-carboxamide
CID 155076755
N-[3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 135171015
N-ethyl-N-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170990
N-[(3R)-3-(benzylamino)cyclohexyl]-N-ethyl-1H-indole-2-carboxamide;N-[(3R)-3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 161347630
N-[(3R)-5-amino-3,4-dihydro-2H-pyran-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 135171326
N-ethyl-N-[(1S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135171023
N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 135171020

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide (CID 155076942) is N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide is CCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCC=C(NCc2ncccn2)C1.
What is the InChIKey of N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide?
The InChIKey is PUKFTAMQPJEOAA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O/c1-2-27(22(28)20-13-16-7-3-4-10-19(16)26-20)18-9-5-8-17(14-18)25-15-21-23-11-6-12-24-21/h3-4,6-8,10-13,18,25-26H,2,5,9,14-15H2,1H3/t18-/m0/s1.
What are the key properties of N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide?
N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 155076942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).