ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate

C28H41N5O4 — CID 24989543

IUPACethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3cc(C(=O)N4CCCN(C(C)C)CC4)ccc3n2C(C)C)CC1
InChIInChI=1S/C28H41N5O4/c1-6-37-28(36)32-16-14-31(15-17-32)27(35)25-19-23-18-22(8-9-24(23)33(25)21(4)5)26(34)30-11-7-10-29(12-13-30)20(2)3/h8-9,18-21H,6-7,10-17H2,1-5H3
InChIKeyXSPWAECWVAGHRI-UHFFFAOYSA-N
MW511.67 g/mol
LogP3.69
Rot. Bonds5

About ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate (PubChem CID 24989543) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate
PubChem CID24989543
Molecular FormulaC28H41N5O4
Molecular Weight511.67 g/mol
Exact Mass511.32
IUPAC Nameethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3cc(C(=O)N4CCCN(C(C)C)CC4)ccc3n2C(C)C)CC1
InChIInChI=1S/C28H41N5O4/c1-6-37-28(36)32-16-14-31(15-17-32)27(35)25-19-23-18-22(8-9-24(23)33(25)21(4)5)26(34)30-11-7-10-29(12-13-30)20(2)3/h8-9,18-21H,6-7,10-17H2,1-5H3
InChIKeyXSPWAECWVAGHRI-UHFFFAOYSA-N
XLogP3.69
TPSA78.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[1-propan-2-yl-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylic acid
CID 141212145
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
methyl 4-[1-propan-2-yl-5-(1-propan-2-ylpiperidin-4-yl)oxyindole-2-carbonyl]piperazine-1-carboxylate
CID 24959291
(5-chloro-1-propan-2-ylindol-2-yl)-piperidin-1-ylmethanone
CID 146604568
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
[1-(cyclopropylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 68681776
ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate
CID 107877787
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate (CID 24989543) is ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc3cc(C(=O)N4CCCN(C(C)C)CC4)ccc3n2C(C)C)CC1.
What is the InChIKey of ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is XSPWAECWVAGHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-6-37-28(36)32-16-14-31(15-17-32)27(35)25-19-23-18-22(8-9-24(23)33(25)21(4)5)26(34)30-11-7-10-29(12-13-30)20(2)3/h8-9,18-21H,6-7,10-17H2,1-5H3.
What are the key properties of ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 511.67 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 24989543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).