N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C19H17ClN2O4 — CID 10126335

IUPACN-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1cc2cc(Cl)ccc2[nH]1)c1cc(CO)c2c(c1)OCCCO2
InChIInChI=1S/C19H17ClN2O4/c20-14-2-3-15-11(7-14)9-17(21-15)22-19(24)12-6-13(10-23)18-16(8-12)25-4-1-5-26-18/h2-3,6-9,21,23H,1,4-5,10H2,(H,22,24)
InChIKeyRZDMZVCDKPSYOL-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.73
Rot. Bonds3

About N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 10126335) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID10126335
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC NameN-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1cc2cc(Cl)ccc2[nH]1)c1cc(CO)c2c(c1)OCCCO2
InChIInChI=1S/C19H17ClN2O4/c20-14-2-3-15-11(7-14)9-17(21-15)22-19(24)12-6-13(10-23)18-16(8-12)25-4-1-5-26-18/h2-3,6-9,21,23H,1,4-5,10H2,(H,22,24)
InChIKeyRZDMZVCDKPSYOL-UHFFFAOYSA-N
XLogP3.73
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide
CID 91493318
N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide
CID 91582494
5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide
CID 90923841
ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate
CID 10216877
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78811827
N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51205051
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192448
5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide
CID 169229641
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9193042

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 10126335) is N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(Nc1cc2cc(Cl)ccc2[nH]1)c1cc(CO)c2c(c1)OCCCO2.
What is the InChIKey of N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is RZDMZVCDKPSYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c20-14-2-3-15-11(7-14)9-17(21-15)22-19(24)12-6-13(10-23)18-16(8-12)25-4-1-5-26-18/h2-3,6-9,21,23H,1,4-5,10H2,(H,22,24).
What are the key properties of N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 372.81 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 10126335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).