ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate

C20H17N3O2 — CID 71415674

IUPACethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(-c2nccc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C20H17N3O2/c1-2-25-20(24)22-14-7-5-6-13(12-14)18-19-16(10-11-21-18)15-8-3-4-9-17(15)23-19/h3-12,23H,2H2,1H3,(H,22,24)
InChIKeyAQDZYCQXYSAVHC-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.95
Rot. Bonds3

About ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate

ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate (PubChem CID 71415674) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate
PubChem CID71415674
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Nameethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(-c2nccc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C20H17N3O2/c1-2-25-20(24)22-14-7-5-6-13(12-14)18-19-16(10-11-21-18)15-8-3-4-9-17(15)23-19/h3-12,23H,2H2,1H3,(H,22,24)
InChIKeyAQDZYCQXYSAVHC-UHFFFAOYSA-N
XLogP4.95
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(9H-pyrido[3,4-b]indol-1-yl)phenol
CID 46244084
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
1-(3,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole
CID 71740737
ethyl N-[3-(2H-tetrazol-5-yl)phenyl]carbamate
CID 17164270
1-naphthalen-2-yl-9H-pyrido[3,4-b]indole
CID 91398719
1-pyrimidin-5-yl-9H-pyrido[3,4-b]indole
CID 175790323
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole
CID 134147548
ethyl N-[3-[(4-phenylphenyl)carbamoyl]phenyl]carbamate
CID 46580788
ethyl N-(3-pyrazol-1-ylphenyl)carbamate
CID 61061847
ethyl N-[3-[3-(2-cyanoethyl)-6-hydroxy-1H-indol-2-yl]phenyl]carbamate
CID 90995148
ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50923214

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate?
The IUPAC name of ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate (CID 71415674) is ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate?
The canonical SMILES for ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate is CCOC(=O)Nc1cccc(-c2nccc3c2[nH]c2ccccc23)c1.
What is the InChIKey of ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate?
The InChIKey is AQDZYCQXYSAVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-2-25-20(24)22-14-7-5-6-13(12-14)18-19-16(10-11-21-18)15-8-3-4-9-17(15)23-19/h3-12,23H,2H2,1H3,(H,22,24).
What are the key properties of ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate?
ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate has a molecular weight of 331.38 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]carbamate is sourced from PubChem (CID 71415674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).