7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide

C21H25N5O3S — CID 166693839

IUPAC7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
SMILESCC(C)Nc1c(C(=O)NCC2CCS(O)(O)C2)cnc2c1[nH]c1cc(C#N)ccc12
InChIInChI=1S/C21H25N5O3S/c1-12(2)25-19-16(21(27)24-9-14-5-6-30(28,29)11-14)10-23-18-15-4-3-13(8-22)7-17(15)26-20(18)19/h3-4,7,10,12,14,26,28-29H,5-6,9,11H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyBFPNEPZZEVZEPA-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.91
Rot. Bonds5

About 7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide

7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide (PubChem CID 166693839) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide.

Molecular Properties

Compound Name7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
PubChem CID166693839
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
SMILESCC(C)Nc1c(C(=O)NCC2CCS(O)(O)C2)cnc2c1[nH]c1cc(C#N)ccc12
InChIInChI=1S/C21H25N5O3S/c1-12(2)25-19-16(21(27)24-9-14-5-6-30(28,29)11-14)10-23-18-15-4-3-13(8-22)7-17(15)26-20(18)19/h3-4,7,10,12,14,26,28-29H,5-6,9,11H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyBFPNEPZZEVZEPA-UHFFFAOYSA-N
XLogP3.91
TPSA134.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide with MolForge

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Related Compounds

7-cyano-N-[(3S)-3-cyclopropyl-3-hydroxypropyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166693647
7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166693625
7-cyano-N-(3-hydroxycyclobutyl)-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166707759
7-cyano-4-(1-cyclopropylethylamino)-N-(3-hydroxy-3-methylbutyl)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166693642
7-cyano-4-(cyclopropylmethylamino)-N-(3-hydroxy-3-methylbutyl)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166070090
7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(oxolan-3-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166693458
7-cyano-4-(oxetan-3-ylamino)-N-(3,3,3-trifluoropropyl)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166070112
N-(3-aminocyclobutyl)-7-cyano-2-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 175871048
6-cyano-4-(propan-2-ylamino)-9H-pyrido[2,3-b]indole-3-carboxylic acid
CID 166070085
6-(4-cyano-2-fluoroanilino)-N-(cyclopentylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731665
6-cyano-N-(cyclohexylmethyl)-3-nitro-1H-indole-2-carboxamide
CID 146459814
7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide
CID 156822645

Frequently Asked Questions

What is the IUPAC name of 7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?
The IUPAC name of 7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide (CID 166693839) is 7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide.
What is the SMILES notation for 7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?
The canonical SMILES for 7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide is CC(C)Nc1c(C(=O)NCC2CCS(O)(O)C2)cnc2c1[nH]c1cc(C#N)ccc12.
What is the InChIKey of 7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?
The InChIKey is BFPNEPZZEVZEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-12(2)25-19-16(21(27)24-9-14-5-6-30(28,29)11-14)10-23-18-15-4-3-13(8-22)7-17(15)26-20(18)19/h3-4,7,10,12,14,26,28-29H,5-6,9,11H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of 7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?
7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-N-[(1,1-dihydroxythiolan-3-yl)methyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide is sourced from PubChem (CID 166693839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).