(3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate

C29H30N2O5 — CID 175220274

IUPAC(3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate
SMILESCOc1cccc(COC(=O)c2cc3ccccc3n2-c2c(C)cccc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H30N2O5/c1-19-10-8-14-23(30-28(33)36-29(2,3)4)26(19)31-24-15-7-6-12-21(24)17-25(31)27(32)35-18-20-11-9-13-22(16-20)34-5/h6-17H,18H2,1-5H3,(H,30,33)
InChIKeyJAQIQQXNWYLXBO-UHFFFAOYSA-N
MW486.57 g/mol
LogP6.65
Rot. Bonds6

About (3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate

(3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate (PubChem CID 175220274) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate
PubChem CID175220274
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name(3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate
SMILESCOc1cccc(COC(=O)c2cc3ccccc3n2-c2c(C)cccc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H30N2O5/c1-19-10-8-14-23(30-28(33)36-29(2,3)4)26(19)31-24-15-7-6-12-21(24)17-25(31)27(32)35-18-20-11-9-13-22(16-20)34-5/h6-17H,18H2,1-5H3,(H,30,33)
InChIKeyJAQIQQXNWYLXBO-UHFFFAOYSA-N
XLogP6.65
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 163212816
cyclopentyl 1-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate
CID 163212820
tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
CID 12843045
1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 175221672
ethyl 1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylate
CID 68856722
tert-butyl N-[(2R)-1-[(3-methoxyphenyl)methoxy]propan-2-yl]carbamate
CID 71077122
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
N-[2-(3-methoxyphenyl)ethyl]-1-methylindole-2-carboxamide
CID 113207074
benzyl N-(3-methoxynaphthalen-1-yl)carbamate
CID 23023062
(3-methoxyphenyl)methyl N-[4-(aminomethyl)phenyl]carbamate
CID 43309306
tert-butyl N-(1,2-dimethylindol-7-yl)carbamate
CID 174933976
tert-butyl N-[2-[[3-(hydroxymethyl)-5-methoxybenzoyl]amino]phenyl]carbamate
CID 67116705

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate (CID 175220274) is (3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate is COc1cccc(COC(=O)c2cc3ccccc3n2-c2c(C)cccc2NC(=O)OC(C)(C)C)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate?
The InChIKey is JAQIQQXNWYLXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-19-10-8-14-23(30-28(33)36-29(2,3)4)26(19)31-24-15-7-6-12-21(24)17-25(31)27(32)35-18-20-11-9-13-22(16-20)34-5/h6-17H,18H2,1-5H3,(H,30,33).
What are the key properties of (3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate?
(3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate is sourced from PubChem (CID 175220274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).