7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide

C16H21N3OS2 — CID 143310740

IUPAC7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide
SMILESC/C=C(\SC)SN(c1cccc2cc(C(N)=O)[nH]c12)C(C)C
InChIInChI=1S/C16H21N3OS2/c1-5-14(21-4)22-19(10(2)3)13-8-6-7-11-9-12(16(17)20)18-15(11)13/h5-10,18H,1-4H3,(H2,17,20)/b14-5+
InChIKeyXDEFBWNZDKLVTM-LHHJGKSTSA-N
MW335.50 g/mol
LogP4.35
Rot. Bonds6

About 7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide

7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide (PubChem CID 143310740) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide
PubChem CID143310740
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide
SMILESC/C=C(\SC)SN(c1cccc2cc(C(N)=O)[nH]c12)C(C)C
InChIInChI=1S/C16H21N3OS2/c1-5-14(21-4)22-19(10(2)3)13-8-6-7-11-9-12(16(17)20)18-15(11)13/h5-10,18H,1-4H3,(H2,17,20)/b14-5+
InChIKeyXDEFBWNZDKLVTM-LHHJGKSTSA-N
XLogP4.35
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[propan-2-yl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide
CID 57475958
7-[(4-methyl-1,3-thiazol-2-yl)sulfonylamino]-1H-indole-2-carboxamide
CID 67486748
7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide
CID 126635029
7-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
CID 174789761
fluoro 7-(1-hydroxyethyl)-1H-indole-2-carboxylate
CID 166140340
(7-amino-1H-indol-2-yl)-(3-hydroxy-3-propan-2-ylazetidin-1-yl)methanone
CID 107210797
7-[methyl-(5-methylthiophen-2-yl)sulfanylamino]-1H-indole-2-carboxylic acid
CID 143310711
7-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 63117962
1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one
CID 58192931
methyl 7-amino-1H-indole-2-carboxylate
CID 18550972
7-cyano-5-propan-2-yloxy-1H-indole-2-carboxamide
CID 172970790
4-chloro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide
CID 57476021

Frequently Asked Questions

What is the IUPAC name of 7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide?
The IUPAC name of 7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide (CID 143310740) is 7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide.
What is the SMILES notation for 7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide?
The canonical SMILES for 7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide is C/C=C(\SC)SN(c1cccc2cc(C(N)=O)[nH]c12)C(C)C.
What is the InChIKey of 7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide?
The InChIKey is XDEFBWNZDKLVTM-LHHJGKSTSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-5-14(21-4)22-19(10(2)3)13-8-6-7-11-9-12(16(17)20)18-15(11)13/h5-10,18H,1-4H3,(H2,17,20)/b14-5+.
What are the key properties of 7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide?
7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide has a molecular weight of 335.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(E)-1-methylsulfanylprop-1-enyl]sulfanyl-propan-2-ylamino]-1H-indole-2-carboxamide is sourced from PubChem (CID 143310740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).