N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C19H18N2O3 — CID 52900916

IUPACN-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCn1ccc2c(NC(=O)c3ccc4c(c3)OCCCO4)cccc21
InChIInChI=1S/C19H18N2O3/c1-21-9-8-14-15(4-2-5-16(14)21)20-19(22)13-6-7-17-18(12-13)24-11-3-10-23-17/h2,4-9,12H,3,10-11H2,1H3,(H,20,22)
InChIKeyIWFOBPVNLDMPIF-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.59
Rot. Bonds2

About N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 52900916) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID52900916
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC NameN-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCn1ccc2c(NC(=O)c3ccc4c(c3)OCCCO4)cccc21
InChIInChI=1S/C19H18N2O3/c1-21-9-8-14-15(4-2-5-16(14)21)20-19(22)13-6-7-17-18(12-13)24-11-3-10-23-17/h2,4-9,12H,3,10-11H2,1H3,(H,20,22)
InChIKeyIWFOBPVNLDMPIF-UHFFFAOYSA-N
XLogP3.59
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-methyl-2-oxoquinolin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 138583386
N-(2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 38999351
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26516166
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-(1-methylindol-4-yl)benzamide
CID 71704555
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996637
N-(3-chloro-2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1254488
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
N-[1-(2-methoxyethyl)indol-4-yl]-1-methylindole-6-carboxamide
CID 56763718
N-(2-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996589
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26955394
N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 17427560
N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 71703482

Frequently Asked Questions

What is the IUPAC name of N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 52900916) is N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is Cn1ccc2c(NC(=O)c3ccc4c(c3)OCCCO4)cccc21.
What is the InChIKey of N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is IWFOBPVNLDMPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-21-9-8-14-15(4-2-5-16(14)21)20-19(22)13-6-7-17-18(12-13)24-11-3-10-23-17/h2,4-9,12H,3,10-11H2,1H3,(H,20,22).
What are the key properties of N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 322.36 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylindol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 52900916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).