N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide

C46H56N8O5S — CID 145020629

IUPACN-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2c(ccn2C(=O)C2CC2)c1)C(=O)NC1(C#N)CC1.CC(C)CSn1ccc2cc(C(=O)NC(CC(C)C)C(=O)NC3(C#N)CC3)ccc21
InChIInChI=1S/C23H26N4O3.C23H30N4O2S/c1-14(2)11-18(21(29)26-23(13-24)8-9-23)25-20(28)17-5-6-19-16(12-17)7-10-27(19)22(30)15-3-4-15;1-15(2)11-19(22(29)26-23(14-24)8-9-23)25-21(28)18-5-6-20-17(12-18)7-10-27(20)30-13-16(3)4/h5-7,10,12,14-15,18H,3-4,8-9,11H2,1-2H3,(H,25,28)(H,26,29);5-7,10,12,15-16,19H,8-9,11,13H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyWJNMAZBQEUSRAP-UHFFFAOYSA-N
MW833.07 g/mol
LogP7.12
Rot. Bonds16

About N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide

N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide (PubChem CID 145020629) has the molecular formula C46H56N8O5S and a molecular weight of 833.07 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide
PubChem CID145020629
Molecular FormulaC46H56N8O5S
Molecular Weight833.07 g/mol
Exact Mass832.41
IUPAC NameN-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2c(ccn2C(=O)C2CC2)c1)C(=O)NC1(C#N)CC1.CC(C)CSn1ccc2cc(C(=O)NC(CC(C)C)C(=O)NC3(C#N)CC3)ccc21
InChIInChI=1S/C23H26N4O3.C23H30N4O2S/c1-14(2)11-18(21(29)26-23(13-24)8-9-23)25-20(28)17-5-6-19-16(12-17)7-10-27(19)22(30)15-3-4-15;1-15(2)11-19(22(29)26-23(14-24)8-9-23)25-21(28)18-5-6-20-17(12-18)7-10-27(20)30-13-16(3)4/h5-7,10,12,14-15,18H,3-4,8-9,11H2,1-2H3,(H,25,28)(H,26,29);5-7,10,12,15-16,19H,8-9,11,13H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyWJNMAZBQEUSRAP-UHFFFAOYSA-N
XLogP7.12
TPSA190.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.07
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide with MolForge

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Related Compounds

ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate
CID 145020638
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide
CID 10227680
methyl 3-[3-[[(2R)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamoyl]phenyl]benzoate
CID 90765019
[1-(1-iodosulfanylindol-5-yl)-4-methyl-1-oxopentan-2-yl] thiocyanate
CID 156849470
N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 135189527
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-ethylsulfonylindole-6-carboxamide
CID 118896169
N-[1-[(1-cyano-3-phenylpropyl)amino]-4-methyl-1-oxopentan-2-yl]naphthalene-2-carboxamide
CID 22951581
4-methyl-2-[(1-methylindole-6-carbonyl)amino]pentanoic acid
CID 110210359
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298627
N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide
CID 145267192

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide (CID 145020629) is N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide is CC(C)CC(NC(=O)c1ccc2c(ccn2C(=O)C2CC2)c1)C(=O)NC1(C#N)CC1.CC(C)CSn1ccc2cc(C(=O)NC(CC(C)C)C(=O)NC3(C#N)CC3)ccc21.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide?
The InChIKey is WJNMAZBQEUSRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.C23H30N4O2S/c1-14(2)11-18(21(29)26-23(13-24)8-9-23)25-20(28)17-5-6-19-16(12-17)7-10-27(19)22(30)15-3-4-15;1-15(2)11-19(22(29)26-23(14-24)8-9-23)25-21(28)18-5-6-20-17(12-18)7-10-27(20)30-13-16(3)4/h5-7,10,12,14-15,18H,3-4,8-9,11H2,1-2H3,(H,25,28)(H,26,29);5-7,10,12,15-16,19H,8-9,11,13H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide?
N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide has a molecular weight of 833.07 g/mol, XLogP of 7.12, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide is sourced from PubChem (CID 145020629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).