[6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate

C25H25N3O4S — CID 67174835

IUPAC[6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
SMILESCOc1ccc(CNCc2ccc3c(Sc4ccccc4)c(OC(N)=O)[nH]c3c2)c(OC)c1
InChIInChI=1S/C25H25N3O4S/c1-30-18-10-9-17(22(13-18)31-2)15-27-14-16-8-11-20-21(12-16)28-24(32-25(26)29)23(20)33-19-6-4-3-5-7-19/h3-13,27-28H,14-15H2,1-2H3,(H2,26,29)
InChIKeyABFDOGJUTCNBRF-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.08
Rot. Bonds9

About [6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate

[6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate (PubChem CID 67174835) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is [6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate.

Molecular Properties

Compound Name[6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
PubChem CID67174835
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name[6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
SMILESCOc1ccc(CNCc2ccc3c(Sc4ccccc4)c(OC(N)=O)[nH]c3c2)c(OC)c1
InChIInChI=1S/C25H25N3O4S/c1-30-18-10-9-17(22(13-18)31-2)15-27-14-16-8-11-20-21(12-16)28-24(32-25(26)29)23(20)33-19-6-4-3-5-7-19/h3-13,27-28H,14-15H2,1-2H3,(H2,26,29)
InChIKeyABFDOGJUTCNBRF-UHFFFAOYSA-N
XLogP5.08
TPSA98.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[6-[[(2-methoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174571
[6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174270
6-[[(3-methoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 11690230
6-methoxy-N-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513808
N-benzyl-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513803
6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 67095762
N-[(4-ethoxyphenyl)methyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513841
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 738572
[3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate
CID 67175649
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-methoxy-4-methylphenyl)methanamine
CID 122598505
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592
6-methoxy-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
CID 22513802

Frequently Asked Questions

What is the IUPAC name of [6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The IUPAC name of [6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate (CID 67174835) is [6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate.
What is the SMILES notation for [6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The canonical SMILES for [6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate is COc1ccc(CNCc2ccc3c(Sc4ccccc4)c(OC(N)=O)[nH]c3c2)c(OC)c1.
What is the InChIKey of [6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The InChIKey is ABFDOGJUTCNBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-30-18-10-9-17(22(13-18)31-2)15-27-14-16-8-11-20-21(12-16)28-24(32-25(26)29)23(20)33-19-6-4-3-5-7-19/h3-13,27-28H,14-15H2,1-2H3,(H2,26,29).
What are the key properties of [6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
[6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate has a molecular weight of 463.56 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate is sourced from PubChem (CID 67174835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).