(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate

C20H19N5O3 — CID 118555379

IUPAC(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(OC(=O)Nc1n[nH]c2ccccc12)C3
InChIInChI=1S/C20H19N5O3/c1-27-12-6-7-16-15(10-12)13-8-9-25(11-18(13)21-16)28-20(26)22-19-14-4-2-3-5-17(14)23-24-19/h2-7,10,21H,8-9,11H2,1H3,(H2,22,23,24,26)
InChIKeyVKJNTBVNXDIVSU-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.57
Rot. Bonds3

About (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate

(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate (PubChem CID 118555379) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate.

Molecular Properties

Compound Name(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate
PubChem CID118555379
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(OC(=O)Nc1n[nH]c2ccccc12)C3
InChIInChI=1S/C20H19N5O3/c1-27-12-6-7-16-15(10-12)13-8-9-25(11-18(13)21-16)28-20(26)22-19-14-4-2-3-5-17(14)23-24-19/h2-7,10,21H,8-9,11H2,1H3,(H2,22,23,24,26)
InChIKeyVKJNTBVNXDIVSU-UHFFFAOYSA-N
XLogP3.57
TPSA95.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate?
The IUPAC name of (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate (CID 118555379) is (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate.
What is the SMILES notation for (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate?
The canonical SMILES for (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate is COc1ccc2[nH]c3c(c2c1)CCN(OC(=O)Nc1n[nH]c2ccccc12)C3.
What is the InChIKey of (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate?
The InChIKey is VKJNTBVNXDIVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-27-12-6-7-16-15(10-12)13-8-9-25(11-18(13)21-16)28-20(26)22-19-14-4-2-3-5-17(14)23-24-19/h2-7,10,21H,8-9,11H2,1H3,(H2,22,23,24,26).
What are the key properties of (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate?
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate has a molecular weight of 377.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) N-(1H-indazol-3-yl)carbamate is sourced from PubChem (CID 118555379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).