1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

C19H23ClN4O2 — CID 91796367

IUPAC1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCc1c(CN2CCCn3nc(C(O)CO)cc3C2)[nH]c2c(Cl)cccc12
InChIInChI=1S/C19H23ClN4O2/c1-12-14-4-2-5-15(20)19(14)21-17(12)10-23-6-3-7-24-13(9-23)8-16(22-24)18(26)11-25/h2,4-5,8,18,21,25-26H,3,6-7,9-11H2,1H3
InChIKeyZVILQBITPCYLTR-UHFFFAOYSA-N
MW374.87 g/mol
LogP2.76
Rot. Bonds4

About 1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (PubChem CID 91796367) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
PubChem CID91796367
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCc1c(CN2CCCn3nc(C(O)CO)cc3C2)[nH]c2c(Cl)cccc12
InChIInChI=1S/C19H23ClN4O2/c1-12-14-4-2-5-15(20)19(14)21-17(12)10-23-6-3-7-24-13(9-23)8-16(22-24)18(26)11-25/h2,4-5,8,18,21,25-26H,3,6-7,9-11H2,1H3
InChIKeyZVILQBITPCYLTR-UHFFFAOYSA-N
XLogP2.76
TPSA77.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.76
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 1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (CID 91796367) is 1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is Cc1c(CN2CCCn3nc(C(O)CO)cc3C2)[nH]c2c(Cl)cccc12.
What is the InChIKey of 1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The InChIKey is ZVILQBITPCYLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-12-14-4-2-5-15(20)19(14)21-17(12)10-23-6-3-7-24-13(9-23)8-16(22-24)18(26)11-25/h2,4-5,8,18,21,25-26H,3,6-7,9-11H2,1H3.
What are the key properties of 1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol has a molecular weight of 374.87 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 91796367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).