(1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone

C17H17N3O — CID 4442

IUPAC(1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
SMILESCn1cc(C(=O)C2CCc3nc[nH]c3C2)c2ccccc21
InChIInChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)
InChIKeyNTHPAPBPFQJABD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.89
Rot. Bonds2

About (1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone

(1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone (PubChem CID 4442) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is (1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name(1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
PubChem CID4442
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name(1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
SMILESCn1cc(C(=O)C2CCc3nc[nH]c3C2)c2ccccc21
InChIInChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)
InChIKeyNTHPAPBPFQJABD-UHFFFAOYSA-N
XLogP2.89
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ondansetron
CID 4595
Alosetron
CID 2099
Alosetron Hydrochloride
CID 60758
Ondansetron Hydrochloride
CID 68647
Ramosetron
CID 108000
Zofran
CID 59774
Cilansetron
CID 6918107
Ramosetron Hydrochloride
CID 107999
Fabesetron
CID 208947
3-(5-Methyl-1H-imidazol-4-yl)-1-(1-methyl-1H-indol-3-yl)-1-propanone
CID 5311136
(R)-Ondansetron
CID 667538
Ondansetron, (3S)-
CID 698135

Frequently Asked Questions

What is the IUPAC name of (1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone?
The IUPAC name of (1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone (CID 4442) is (1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for (1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone?
The canonical SMILES for (1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone is Cn1cc(C(=O)C2CCc3nc[nH]c3C2)c2ccccc21.
What is the InChIKey of (1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone?
The InChIKey is NTHPAPBPFQJABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19).
What are the key properties of (1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone?
(1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone has a molecular weight of 279.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 4442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).