N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide

C24H23FN6O2S — CID 167521469

IUPACN-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide
SMILESC=Cc1c(N=C)cncc1C(C#N)NC(=O)C(C)CC(S)NC(=O)c1cc2cccc(F)c2[nH]1
InChIInChI=1S/C24H23FN6O2S/c1-4-15-16(11-28-12-20(15)27-3)19(10-26)30-23(32)13(2)8-21(34)31-24(33)18-9-14-6-5-7-17(25)22(14)29-18/h4-7,9,11-13,19,21,29,34H,1,3,8H2,2H3,(H,30,32)(H,31,33)
InChIKeyQPYQURATHLBDJB-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.07
Rot. Bonds9

About N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide

N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide (PubChem CID 167521469) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide
PubChem CID167521469
Molecular FormulaC24H23FN6O2S
Molecular Weight478.55 g/mol
Exact Mass478.16
IUPAC NameN-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide
SMILESC=Cc1c(N=C)cncc1C(C#N)NC(=O)C(C)CC(S)NC(=O)c1cc2cccc(F)c2[nH]1
InChIInChI=1S/C24H23FN6O2S/c1-4-15-16(11-28-12-20(15)27-3)19(10-26)30-23(32)13(2)8-21(34)31-24(33)18-9-14-6-5-7-17(25)22(14)29-18/h4-7,9,11-13,19,21,29,34H,1,3,8H2,2H3,(H,30,32)(H,31,33)
InChIKeyQPYQURATHLBDJB-UHFFFAOYSA-N
XLogP4.07
TPSA123.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[cyano(1,6-naphthyridin-8-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-fluoro-1H-indole-2-carboxamide
CID 175899284
(2S)-2-[(7-fluoro-1H-indole-2-carbonyl)amino]propanoic acid
CID 110835870
N-[1-[(1-cyano-1-pyrazin-2-ylethyl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-fluoro-1H-indole-2-carboxamide
CID 167521456
(2R)-N-[(S)-cyano-(2-fluorophenyl)methyl]-2-methylbutanamide
CID 95617372
N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-fluoro-1H-indole-2-carboxamide
CID 166840578
CID 167522287
CID 167522287
bis(7-fluoro-1H-indol-2-yl)methanone
CID 152595291
N-[1-[[cyano(3H-imidazo[4,5-c]pyridin-7-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-fluoro-2,3-dihydro-1H-indole-2-carboxamide
CID 167523082
7-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 170450311
(2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid
CID 170158987
2-methyl-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 110834914
5-chloro-7-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide
CID 118425259

Frequently Asked Questions

What is the IUPAC name of N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide (CID 167521469) is N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide is C=Cc1c(N=C)cncc1C(C#N)NC(=O)C(C)CC(S)NC(=O)c1cc2cccc(F)c2[nH]1.
What is the InChIKey of N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide?
The InChIKey is QPYQURATHLBDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-4-15-16(11-28-12-20(15)27-3)19(10-26)30-23(32)13(2)8-21(34)31-24(33)18-9-14-6-5-7-17(25)22(14)29-18/h4-7,9,11-13,19,21,29,34H,1,3,8H2,2H3,(H,30,32)(H,31,33).
What are the key properties of N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide?
N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 4.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[cyano-[4-ethenyl-5-(methylideneamino)-3-pyridinyl]methyl]amino]-3-methyl-4-oxo-1-sulfanylbutyl]-7-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 167521469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).