(3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C29H29N3O5 — CID 1144334

IUPAC(3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCC1)[C@H](c1c[nH]c2ccccc12)N(Cc1ccco1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C29H29N3O5/c33-28(31-19-8-1-2-9-19)27(22-16-30-23-12-4-3-11-21(22)23)32(17-20-10-7-15-35-20)29(34)26-18-36-24-13-5-6-14-25(24)37-26/h3-7,10-16,19,26-27,30H,1-2,8-9,17-18H2,(H,31,33)/t26-,27+/m1/s1
InChIKeyCVAZKMHTEIXDDQ-SXOMAYOGSA-N
MW499.57 g/mol
LogP4.73
Rot. Bonds7

About (3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1144334) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is (3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1144334
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name(3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCC1)[C@H](c1c[nH]c2ccccc12)N(Cc1ccco1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C29H29N3O5/c33-28(31-19-8-1-2-9-19)27(22-16-30-23-12-4-3-11-21(22)23)32(17-20-10-7-15-35-20)29(34)26-18-36-24-13-5-6-14-25(24)37-26/h3-7,10-16,19,26-27,30H,1-2,8-9,17-18H2,(H,31,33)/t26-,27+/m1/s1
InChIKeyCVAZKMHTEIXDDQ-SXOMAYOGSA-N
XLogP4.73
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174370
N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188472
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174161
methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate
CID 1174477
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188407
(3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174426
(2R)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]acetamide
CID 1432663
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174424
N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188462
(3R)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174287
(3S)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174299
N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188453

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1144334) is (3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCC1)[C@H](c1c[nH]c2ccccc12)N(Cc1ccco1)C(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is CVAZKMHTEIXDDQ-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H29N3O5/c33-28(31-19-8-1-2-9-19)27(22-16-30-23-12-4-3-11-21(22)23)32(17-20-10-7-15-35-20)29(34)26-18-36-24-13-5-6-14-25(24)37-26/h3-7,10-16,19,26-27,30H,1-2,8-9,17-18H2,(H,31,33)/t26-,27+/m1/s1.
What are the key properties of (3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1144334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).