N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide

C27H31N3O3S — CID 40811479

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide
SMILESCCc1cccc2c(C3=CCN(CC(=O)N(c4ccccc4)[C@H]4CCS(=O)(=O)C4)CC3)c[nH]c12
InChIInChI=1S/C27H31N3O3S/c1-2-20-7-6-10-24-25(17-28-27(20)24)21-11-14-29(15-12-21)18-26(31)30(22-8-4-3-5-9-22)23-13-16-34(32,33)19-23/h3-11,17,23,28H,2,12-16,18-19H2,1H3/t23-/m0/s1
InChIKeyUMMXIRMEKNDFSE-QHCPKHFHSA-N
MW477.63 g/mol
LogP4.04
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide (PubChem CID 40811479) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide
PubChem CID40811479
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide
SMILESCCc1cccc2c(C3=CCN(CC(=O)N(c4ccccc4)[C@H]4CCS(=O)(=O)C4)CC3)c[nH]c12
InChIInChI=1S/C27H31N3O3S/c1-2-20-7-6-10-24-25(17-28-27(20)24)21-11-14-29(15-12-21)18-26(31)30(22-8-4-3-5-9-22)23-13-16-34(32,33)19-23/h3-11,17,23,28H,2,12-16,18-19H2,1H3/t23-/m0/s1
InChIKeyUMMXIRMEKNDFSE-QHCPKHFHSA-N
XLogP4.04
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide (CID 40811479) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide is CCc1cccc2c(C3=CCN(CC(=O)N(c4ccccc4)[C@H]4CCS(=O)(=O)C4)CC3)c[nH]c12.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide?
The InChIKey is UMMXIRMEKNDFSE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-2-20-7-6-10-24-25(17-28-27(20)24)21-11-14-29(15-12-21)18-26(31)30(22-8-4-3-5-9-22)23-13-16-34(32,33)19-23/h3-11,17,23,28H,2,12-16,18-19H2,1H3/t23-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide has a molecular weight of 477.63 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 40811479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).