N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide

C30H44N2O3 — CID 67270213

IUPACN-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide
SMILESCCCCCCCNC(=O)c1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIInChI=1S/C30H44N2O3/c1-6-7-8-9-10-15-31-28(34)22-11-12-25-23(18-22)24(26(33)27-29(2,3)30(27,4)5)20-32(25)19-21-13-16-35-17-14-21/h11-12,18,20-21,27H,6-10,13-17,19H2,1-5H3,(H,31,34)
InChIKeyYYLNUALXLGZDJI-UHFFFAOYSA-N
MW480.69 g/mol
LogP6.63
Rot. Bonds11

About N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide

N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide (PubChem CID 67270213) has the molecular formula C30H44N2O3 and a molecular weight of 480.69 g/mol. Its IUPAC name is N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide.

Molecular Properties

Compound NameN-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide
PubChem CID67270213
Molecular FormulaC30H44N2O3
Molecular Weight480.69 g/mol
Exact Mass480.34
IUPAC NameN-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide
SMILESCCCCCCCNC(=O)c1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIInChI=1S/C30H44N2O3/c1-6-7-8-9-10-15-31-28(34)22-11-12-25-23(18-22)24(26(33)27-29(2,3)30(27,4)5)20-32(25)19-21-13-16-35-17-14-21/h11-12,18,20-21,27H,6-10,13-17,19H2,1-5H3,(H,31,34)
InChIKeyYYLNUALXLGZDJI-UHFFFAOYSA-N
XLogP6.63
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide?
The IUPAC name of N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide (CID 67270213) is N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide.
What is the SMILES notation for N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide?
The canonical SMILES for N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide is CCCCCCCNC(=O)c1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1.
What is the InChIKey of N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide?
The InChIKey is YYLNUALXLGZDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O3/c1-6-7-8-9-10-15-31-28(34)22-11-12-25-23(18-22)24(26(33)27-29(2,3)30(27,4)5)20-32(25)19-21-13-16-35-17-14-21/h11-12,18,20-21,27H,6-10,13-17,19H2,1-5H3,(H,31,34).
What are the key properties of N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide?
N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide has a molecular weight of 480.69 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxamide is sourced from PubChem (CID 67270213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).