N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide

C21H23N5O2 — CID 97441870

IUPACN-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
SMILESCn1c2ccccc2c2c1cc(C(=O)NCC(C)(C)CO)n2-c1ncccn1
InChIInChI=1S/C21H23N5O2/c1-21(2,13-27)12-24-19(28)17-11-16-18(26(17)20-22-9-6-10-23-20)14-7-4-5-8-15(14)25(16)3/h4-11,27H,12-13H2,1-3H3,(H,24,28)
InChIKeyORUVNHODCQBFQD-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.66
Rot. Bonds5

About N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide

N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide (PubChem CID 97441870) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
PubChem CID97441870
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
SMILESCn1c2ccccc2c2c1cc(C(=O)NCC(C)(C)CO)n2-c1ncccn1
InChIInChI=1S/C21H23N5O2/c1-21(2,13-27)12-24-19(28)17-11-16-18(26(17)20-22-9-6-10-23-20)14-7-4-5-8-15(14)25(16)3/h4-11,27H,12-13H2,1-3H3,(H,24,28)
InChIKeyORUVNHODCQBFQD-UHFFFAOYSA-N
XLogP2.66
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide (CID 97441870) is N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide is Cn1c2ccccc2c2c1cc(C(=O)NCC(C)(C)CO)n2-c1ncccn1.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide?
The InChIKey is ORUVNHODCQBFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-21(2,13-27)12-24-19(28)17-11-16-18(26(17)20-22-9-6-10-23-20)14-7-4-5-8-15(14)25(16)3/h4-11,27H,12-13H2,1-3H3,(H,24,28).
What are the key properties of N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide?
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide is sourced from PubChem (CID 97441870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).