N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide

C20H18ClN3O4 — CID 91582494

IUPACN-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide
SMILESCC(=O)Nc1cc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc2c1OCCCO2
InChIInChI=1S/C20H18ClN3O4/c1-11(25)22-16-9-14(10-18-19(16)28-6-2-5-27-18)23-20(26)17-8-12-7-13(21)3-4-15(12)24-17/h3-4,7-10,24H,2,5-6H2,1H3,(H,22,25)(H,23,26)
InChIKeyWJKWZQKNEMSIGC-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.19
Rot. Bonds3

About N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide

N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide (PubChem CID 91582494) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide
PubChem CID91582494
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC NameN-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide
SMILESCC(=O)Nc1cc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc2c1OCCCO2
InChIInChI=1S/C20H18ClN3O4/c1-11(25)22-16-9-14(10-18-19(16)28-6-2-5-27-18)23-20(26)17-8-12-7-13(21)3-4-15(12)24-17/h3-4,7-10,24H,2,5-6H2,1H3,(H,22,25)(H,23,26)
InChIKeyWJKWZQKNEMSIGC-UHFFFAOYSA-N
XLogP4.19
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-(3-acetamido-4-methoxyphenyl)-5-chloro-1H-indole-2-carboxamide
CID 55556002
5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide
CID 169229641
N-[6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide
CID 91493318
N-(5-chloro-1H-indol-2-yl)-6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 10126335
5-chloro-N-[4-(diethylamino)phenyl]-1H-indole-2-carboxamide
CID 113207245
5-chloro-N-[4-(propan-2-ylcarbamoylamino)phenyl]-1H-indole-2-carboxamide
CID 134002786
5-chloro-N-(3,4-difluorophenyl)-1H-indole-2-carboxamide
CID 113207264
5-chloro-N-[4-(1-hydroxyethyl)phenyl]-1H-indole-2-carboxamide
CID 10448389
5-chloro-N-(2,5-dimethylphenyl)-1H-indole-2-carboxamide
CID 113207220
5-chloro-N-(5-chloro-2-methoxyphenyl)-1H-indole-2-carboxamide
CID 113207229

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide?
The IUPAC name of N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide (CID 91582494) is N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide?
The canonical SMILES for N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide is CC(=O)Nc1cc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc2c1OCCCO2.
What is the InChIKey of N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide?
The InChIKey is WJKWZQKNEMSIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-11(25)22-16-9-14(10-18-19(16)28-6-2-5-27-18)23-20(26)17-8-12-7-13(21)3-4-15(12)24-17/h3-4,7-10,24H,2,5-6H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide?
N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide has a molecular weight of 399.83 g/mol, XLogP of 4.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide is sourced from PubChem (CID 91582494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).