ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate

C33H31N3O6 — CID 67995012

IUPACethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate
SMILESCCOC(=O)c1ncc(-c2cccc(NC(=O)OCc3ccccc3)c2C)c2c1[nH]c1cc(OC3CCOC3)ccc12
InChIInChI=1S/C33H31N3O6/c1-3-40-32(37)31-30-29(25-13-12-22(16-28(25)35-30)42-23-14-15-39-19-23)26(17-34-31)24-10-7-11-27(20(24)2)36-33(38)41-18-21-8-5-4-6-9-21/h4-13,16-17,23,35H,3,14-15,18-19H2,1-2H3,(H,36,38)
InChIKeyCZNPMVNNYHBDCL-UHFFFAOYSA-N
MW565.63 g/mol
LogP6.78
Rot. Bonds8

About ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate

ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate (PubChem CID 67995012) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate
PubChem CID67995012
Molecular FormulaC33H31N3O6
Molecular Weight565.63 g/mol
Exact Mass565.22
IUPAC Nameethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate
SMILESCCOC(=O)c1ncc(-c2cccc(NC(=O)OCc3ccccc3)c2C)c2c1[nH]c1cc(OC3CCOC3)ccc12
InChIInChI=1S/C33H31N3O6/c1-3-40-32(37)31-30-29(25-13-12-22(16-28(25)35-30)42-23-14-15-39-19-23)26(17-34-31)24-10-7-11-27(20(24)2)36-33(38)41-18-21-8-5-4-6-9-21/h4-13,16-17,23,35H,3,14-15,18-19H2,1-2H3,(H,36,38)
InChIKeyCZNPMVNNYHBDCL-UHFFFAOYSA-N
XLogP6.78
TPSA111.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate with MolForge

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Related Compounds

4-[3-(2,3-dihydro-1H-indene-2-carbonylamino)-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide
CID 70651695
4-[2-methyl-3-[(4-methylpiperidine-1-carbonyl)amino]phenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide
CID 70651692
7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide
CID 54766568
benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate
CID 175455964
(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562613
ethyl 7-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylate
CID 86612303
4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-(oxolan-3-yloxy)-9H-indeno[2,1-c]pyridine-1-carboxamide
CID 159045093
ethyl 2,6-dimethyl-5-(phenylmethoxycarbonylamino)pyridine-3-carboxylate
CID 4860708
benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate
CID 59374998
(8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 122675562
ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 91025232
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate?
The IUPAC name of ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate (CID 67995012) is ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate?
The canonical SMILES for ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate is CCOC(=O)c1ncc(-c2cccc(NC(=O)OCc3ccccc3)c2C)c2c1[nH]c1cc(OC3CCOC3)ccc12.
What is the InChIKey of ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate?
The InChIKey is CZNPMVNNYHBDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6/c1-3-40-32(37)31-30-29(25-13-12-22(16-28(25)35-30)42-23-14-15-39-19-23)26(17-34-31)24-10-7-11-27(20(24)2)36-33(38)41-18-21-8-5-4-6-9-21/h4-13,16-17,23,35H,3,14-15,18-19H2,1-2H3,(H,36,38).
What are the key properties of ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate?
ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate has a molecular weight of 565.63 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methyl-3-(phenylmethoxycarbonylamino)phenyl]-7-(oxolan-3-yloxy)-9H-pyrido[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 67995012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).