3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide

C25H30N4O4 — CID 143910080

IUPAC3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide
SMILES[H]/N=C(\NC(=O)c1ccc(OCC)c(OCC)c1)c1cccc2[nH]cc(CN3CC[C@@H](O)C3)c12
InChIInChI=1S/C25H30N4O4/c1-3-32-21-9-8-16(12-22(21)33-4-2)25(31)28-24(26)19-6-5-7-20-23(19)17(13-27-20)14-29-11-10-18(30)15-29/h5-9,12-13,18,27,30H,3-4,10-11,14-15H2,1-2H3,(H2,26,28,31)/t18-/m1/s1
InChIKeyZROVMOHEVRTLLL-GOSISDBHSA-N
MW450.54 g/mol
LogP3.29
Rot. Bonds8

About 3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide

3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide (PubChem CID 143910080) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide
PubChem CID143910080
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide
SMILES[H]/N=C(\NC(=O)c1ccc(OCC)c(OCC)c1)c1cccc2[nH]cc(CN3CC[C@@H](O)C3)c12
InChIInChI=1S/C25H30N4O4/c1-3-32-21-9-8-16(12-22(21)33-4-2)25(31)28-24(26)19-6-5-7-20-23(19)17(13-27-20)14-29-11-10-18(30)15-29/h5-9,12-13,18,27,30H,3-4,10-11,14-15H2,1-2H3,(H2,26,28,31)/t18-/m1/s1
InChIKeyZROVMOHEVRTLLL-GOSISDBHSA-N
XLogP3.29
TPSA110.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide
CID 152987361
3,4-diethoxy-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645310
3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17366831
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
2-ethyl-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 91660317
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
2-(4-ethoxy-1H-indol-3-yl)-1-[(3S)-3-ethoxypyrrolidin-1-yl]ethanone
CID 136586906
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492
4-butoxy-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methoxybenzamide
CID 56552080
4-ethoxy-3-methoxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9143127
3,4-diethoxy-N-[2-(methylcarbamoyl)phenyl]benzamide
CID 34752310
2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide (CID 143910080) is 3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide is [H]/N=C(\NC(=O)c1ccc(OCC)c(OCC)c1)c1cccc2[nH]cc(CN3CC[C@@H](O)C3)c12.
What is the InChIKey of 3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide?
The InChIKey is ZROVMOHEVRTLLL-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-3-32-21-9-8-16(12-22(21)33-4-2)25(31)28-24(26)19-6-5-7-20-23(19)17(13-27-20)14-29-11-10-18(30)15-29/h5-9,12-13,18,27,30H,3-4,10-11,14-15H2,1-2H3,(H2,26,28,31)/t18-/m1/s1.
What are the key properties of 3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide?
3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide has a molecular weight of 450.54 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide is sourced from PubChem (CID 143910080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).