2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide

C29H29N7O3S — CID 3190238

IUPAC2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C29H29N7O3S/c1-19-7-4-8-20(15-19)36(26(37)18-35-33-28(32-34-35)25-12-6-14-40-25)27(29(38)31-16-21-9-5-13-39-21)23-17-30-24-11-3-2-10-22(23)24/h2-4,6-8,10-12,14-15,17,21,27,30H,5,9,13,16,18H2,1H3,(H,31,38)
InChIKeyWYPKKRRIBDYWKW-UHFFFAOYSA-N
MW555.66 g/mol
LogP4.26
Rot. Bonds9

About 2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide

2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3190238) has the molecular formula C29H29N7O3S and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3190238
Molecular FormulaC29H29N7O3S
Molecular Weight555.66 g/mol
Exact Mass555.21
IUPAC Name2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C29H29N7O3S/c1-19-7-4-8-20(15-19)36(26(37)18-35-33-28(32-34-35)25-12-6-14-40-25)27(29(38)31-16-21-9-5-13-39-21)23-17-30-24-11-3-2-10-22(23)24/h2-4,6-8,10-12,14-15,17,21,27,30H,5,9,13,16,18H2,1H3,(H,31,38)
InChIKeyWYPKKRRIBDYWKW-UHFFFAOYSA-N
XLogP4.26
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3190230
(2R)-2-(3-hydroxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1154034
2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3180866
2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
CID 3180910
(2R)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 1154104
(2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 1154107
(2R)-2-[4-(dimethylamino)phenyl]-2-[N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98097215
(2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 98088871
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 1143827
4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 25304341
2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3180871
N-cyclopentyl-2-(4-fluorophenyl)-2-(4-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
CID 3190125

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide (CID 3190238) is 2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide is Cc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is WYPKKRRIBDYWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3S/c1-19-7-4-8-20(15-19)36(26(37)18-35-33-28(32-34-35)25-12-6-14-40-25)27(29(38)31-16-21-9-5-13-39-21)23-17-30-24-11-3-2-10-22(23)24/h2-4,6-8,10-12,14-15,17,21,27,30H,5,9,13,16,18H2,1H3,(H,31,38).
What are the key properties of 2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 555.66 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3190238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).