(2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol

C21H25N3O — CID 155073347

IUPAC(2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol
SMILESCCCn1c(-c2cccc3c2N[C@H](C)C[C@H](O)N3)cc2ccccc21
InChIInChI=1S/C21H25N3O/c1-3-11-24-18-10-5-4-7-15(18)13-19(24)16-8-6-9-17-21(16)22-14(2)12-20(25)23-17/h4-10,13-14,20,22-23,25H,3,11-12H2,1-2H3/t14-,20+/m1/s1
InChIKeyOISPXRVHRJKGJM-VLIAUNLRSA-N
MW335.45 g/mol
LogP4.65
Rot. Bonds3

About (2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol

(2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol (PubChem CID 155073347) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol.

Molecular Properties

Compound Name(2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol
PubChem CID155073347
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol
SMILESCCCn1c(-c2cccc3c2N[C@H](C)C[C@H](O)N3)cc2ccccc21
InChIInChI=1S/C21H25N3O/c1-3-11-24-18-10-5-4-7-15(18)13-19(24)16-8-6-9-17-21(16)22-14(2)12-20(25)23-17/h4-10,13-14,20,22-23,25H,3,11-12H2,1-2H3/t14-,20+/m1/s1
InChIKeyOISPXRVHRJKGJM-VLIAUNLRSA-N
XLogP4.65
TPSA49.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol?
The IUPAC name of (2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol (CID 155073347) is (2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol.
What is the SMILES notation for (2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol?
The canonical SMILES for (2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol is CCCn1c(-c2cccc3c2N[C@H](C)C[C@H](O)N3)cc2ccccc21.
What is the InChIKey of (2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol?
The InChIKey is OISPXRVHRJKGJM-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H25N3O/c1-3-11-24-18-10-5-4-7-15(18)13-19(24)16-8-6-9-17-21(16)22-14(2)12-20(25)23-17/h4-10,13-14,20,22-23,25H,3,11-12H2,1-2H3/t14-,20+/m1/s1.
What are the key properties of (2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol?
(2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol has a molecular weight of 335.45 g/mol, XLogP of 4.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-6-(1-propylindol-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-ol is sourced from PubChem (CID 155073347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).