6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide

C26H25N3O3S — CID 67095762

IUPAC6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
SMILESCOc1cc(C=CCNCc2ccc3c(Sc4ccccc4)c(C(N)=O)[nH]c3c2)ccc1O
InChIInChI=1S/C26H25N3O3S/c1-32-23-15-17(10-12-22(23)30)6-5-13-28-16-18-9-11-20-21(14-18)29-24(26(27)31)25(20)33-19-7-3-2-4-8-19/h2-12,14-15,28-30H,13,16H2,1H3,(H2,27,31)
InChIKeyBJCVJEQUWCZPPZ-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.94
Rot. Bonds9

About 6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide

6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide (PubChem CID 67095762) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
PubChem CID67095762
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
SMILESCOc1cc(C=CCNCc2ccc3c(Sc4ccccc4)c(C(N)=O)[nH]c3c2)ccc1O
InChIInChI=1S/C26H25N3O3S/c1-32-23-15-17(10-12-22(23)30)6-5-13-28-16-18-9-11-20-21(14-18)29-24(26(27)31)25(20)33-19-7-3-2-4-8-19/h2-12,14-15,28-30H,13,16H2,1H3,(H2,27,31)
InChIKeyBJCVJEQUWCZPPZ-UHFFFAOYSA-N
XLogP4.94
TPSA100.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[(3-methoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 11690230
[6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174270
6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 67095838
6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
CID 142756815
N-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]acetamide
CID 169465296
N-benzyl-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513803
N-[(4-ethoxyphenyl)methyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513841
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one
CID 14407222
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
benzamide;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174791707
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 74346577

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
The IUPAC name of 6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide (CID 67095762) is 6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide is COc1cc(C=CCNCc2ccc3c(Sc4ccccc4)c(C(N)=O)[nH]c3c2)ccc1O.
What is the InChIKey of 6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
The InChIKey is BJCVJEQUWCZPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-32-23-15-17(10-12-22(23)30)6-5-13-28-16-18-9-11-20-21(14-18)29-24(26(27)31)25(20)33-19-7-3-2-4-8-19/h2-12,14-15,28-30H,13,16H2,1H3,(H2,27,31).
What are the key properties of 6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 4.94, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide is sourced from PubChem (CID 67095762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).