ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate

C22H22ClN3O5 — CID 10216877

IUPACethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate
SMILESCCOC(=O)CNc1cc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc2c1OCCCO2
InChIInChI=1S/C22H22ClN3O5/c1-2-29-20(27)12-24-17-10-15(11-19-21(17)31-7-3-6-30-19)25-22(28)18-9-13-8-14(23)4-5-16(13)26-18/h4-5,8-11,24,26H,2-3,6-7,12H2,1H3,(H,25,28)
InChIKeyNWADRSXRXWZSPH-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.21
Rot. Bonds6

About ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate

ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate (PubChem CID 10216877) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate
PubChem CID10216877
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Nameethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate
SMILESCCOC(=O)CNc1cc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc2c1OCCCO2
InChIInChI=1S/C22H22ClN3O5/c1-2-29-20(27)12-24-17-10-15(11-19-21(17)31-7-3-6-30-19)25-22(28)18-9-13-8-14(23)4-5-16(13)26-18/h4-5,8-11,24,26H,2-3,6-7,12H2,1H3,(H,25,28)
InChIKeyNWADRSXRXWZSPH-UHFFFAOYSA-N
XLogP4.21
TPSA101.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate?
The IUPAC name of ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate (CID 10216877) is ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate is CCOC(=O)CNc1cc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc2c1OCCCO2.
What is the InChIKey of ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate?
The InChIKey is NWADRSXRXWZSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-2-29-20(27)12-24-17-10-15(11-19-21(17)31-7-3-6-30-19)25-22(28)18-9-13-8-14(23)4-5-16(13)26-18/h4-5,8-11,24,26H,2-3,6-7,12H2,1H3,(H,25,28).
What are the key properties of ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate?
ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate has a molecular weight of 443.89 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[8-[(5-chloro-1H-indole-2-carbonyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-6-yl]amino]acetate is sourced from PubChem (CID 10216877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).