N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide

C28H36N4O4 — CID 71731938

IUPACN,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide
SMILESCCN(CC)C(=O)c1cccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)Cc2ccc3c(c2)NC(=O)C3)c1
InChIInChI=1S/C28H36N4O4/c1-4-32(5-2)28(36)22-8-6-7-21(15-22)25(18-31-12-11-23(33)17-31)30(3)27(35)14-19-9-10-20-16-26(34)29-24(20)13-19/h6-10,13,15,23,25,33H,4-5,11-12,14,16-18H2,1-3H3,(H,29,34)/t23-,25+/m0/s1
InChIKeyOGBSUPMJZFDPDE-UKILVPOCSA-N
MW492.62 g/mol
LogP2.47
Rot. Bonds9

About N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide

N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide (PubChem CID 71731938) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide
PubChem CID71731938
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC NameN,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide
SMILESCCN(CC)C(=O)c1cccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)Cc2ccc3c(c2)NC(=O)C3)c1
InChIInChI=1S/C28H36N4O4/c1-4-32(5-2)28(36)22-8-6-7-21(15-22)25(18-31-12-11-23(33)17-31)30(3)27(35)14-19-9-10-20-16-26(34)29-24(20)13-19/h6-10,13,15,23,25,33H,4-5,11-12,14,16-18H2,1-3H3,(H,29,34)/t23-,25+/m0/s1
InChIKeyOGBSUPMJZFDPDE-UKILVPOCSA-N
XLogP2.47
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide?
The IUPAC name of N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide (CID 71731938) is N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide is CCN(CC)C(=O)c1cccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)Cc2ccc3c(c2)NC(=O)C3)c1.
What is the InChIKey of N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide?
The InChIKey is OGBSUPMJZFDPDE-UKILVPOCSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-4-32(5-2)28(36)22-8-6-7-21(15-22)25(18-31-12-11-23(33)17-31)30(3)27(35)14-19-9-10-20-16-26(34)29-24(20)13-19/h6-10,13,15,23,25,33H,4-5,11-12,14,16-18H2,1-3H3,(H,29,34)/t23-,25+/m0/s1.
What are the key properties of N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide?
N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide has a molecular weight of 492.62 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-1,3-dihydroindol-6-yl)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 71731938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).