ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate

C31H40N4O4 — CID 26327852

IUPACethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4cccc5c(C)c(C)[nH]c45)C3)cc2)CC1
InChIInChI=1S/C31H40N4O4/c1-4-38-31(37)34-17-15-33(16-18-34)19-24-10-12-26(13-11-24)39-21-25-7-6-14-35(20-25)30(36)28-9-5-8-27-22(2)23(3)32-29(27)28/h5,8-13,25,32H,4,6-7,14-21H2,1-3H3/t25-/m0/s1
InChIKeyAWDBWBHBJCSLJM-VWLOTQADSA-N
MW532.69 g/mol
LogP4.99
Rot. Bonds7

About ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate

ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 26327852) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate
PubChem CID26327852
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Nameethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4cccc5c(C)c(C)[nH]c45)C3)cc2)CC1
InChIInChI=1S/C31H40N4O4/c1-4-38-31(37)34-17-15-33(16-18-34)19-24-10-12-26(13-11-24)39-21-25-7-6-14-35(20-25)30(36)28-9-5-8-27-22(2)23(3)32-29(27)28/h5,8-13,25,32H,4,6-7,14-21H2,1-3H3/t25-/m0/s1
InChIKeyAWDBWBHBJCSLJM-VWLOTQADSA-N
XLogP4.99
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-[[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate
CID 45223446
ethyl 4-[[4-[[(3R)-1-(furan-2-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate
CID 26321044
ethyl 4-[[4-[[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate
CID 26321048
ethyl 4-[[4-[[1-(imidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate
CID 45243872
[(3R)-3-anilinopiperidin-1-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 42100234
(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-N-propylpiperidine-3-carboxamide
CID 94365647
ethyl 3-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638519
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971294
(3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 51631110
2-ethyl-1-[(3S)-3-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
CID 26397249
(2,3-dimethyl-1H-indol-7-yl)-(4-methylpiperazin-1-yl)methanone
CID 78852296
(2,3-dimethoxyphenyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122464

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate (CID 26327852) is ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4cccc5c(C)c(C)[nH]c45)C3)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is AWDBWBHBJCSLJM-VWLOTQADSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-4-38-31(37)34-17-15-33(16-18-34)19-24-10-12-26(13-11-24)39-21-25-7-6-14-35(20-25)30(36)28-9-5-8-27-22(2)23(3)32-29(27)28/h5,8-13,25,32H,4,6-7,14-21H2,1-3H3/t25-/m0/s1.
What are the key properties of ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate?
ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 532.69 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 26327852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).