N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide

C19H18N2O4 — CID 91493318

IUPACN-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide
SMILESO=C(Nc1cc(CO)c2c(c1)OCCCO2)c1cc2ccccc2[nH]1
InChIInChI=1S/C19H18N2O4/c22-11-13-8-14(10-17-18(13)25-7-3-6-24-17)20-19(23)16-9-12-4-1-2-5-15(12)21-16/h1-2,4-5,8-10,21-22H,3,6-7,11H2,(H,20,23)
InChIKeyZXLVHCQGJIUZMI-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.07
Rot. Bonds3

About N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide

N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide (PubChem CID 91493318) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide
PubChem CID91493318
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC NameN-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide
SMILESO=C(Nc1cc(CO)c2c(c1)OCCCO2)c1cc2ccccc2[nH]1
InChIInChI=1S/C19H18N2O4/c22-11-13-8-14(10-17-18(13)25-7-3-6-24-17)20-19(23)16-9-12-4-1-2-5-15(12)21-16/h1-2,4-5,8-10,21-22H,3,6-7,11H2,(H,20,23)
InChIKeyZXLVHCQGJIUZMI-UHFFFAOYSA-N
XLogP3.07
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide
CID 91582494
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1H-indole-2-carboxamide
CID 78864542
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-indole-2-carboxamide
CID 42280319
5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide
CID 90923841
N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 10126335
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-indole-2-carboxamide
CID 59802843
ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate
CID 10216877
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-1H-indole-2-carboxamide
CID 30780430
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-2-carboxylate
CID 7630693
N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 2964205
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1H-indole-2-carboxamide
CID 9159432
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-indole-2-carboxamide
CID 42982780

Frequently Asked Questions

What is the IUPAC name of N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide (CID 91493318) is N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide is O=C(Nc1cc(CO)c2c(c1)OCCCO2)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide?
The InChIKey is ZXLVHCQGJIUZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-11-13-8-14(10-17-18(13)25-7-3-6-24-17)20-19(23)16-9-12-4-1-2-5-15(12)21-16/h1-2,4-5,8-10,21-22H,3,6-7,11H2,(H,20,23).
What are the key properties of N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide?
N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide has a molecular weight of 338.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 91493318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).