2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid

C28H42FN3O3 — CID 146643437

IUPAC2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid
SMILESCCCCCCN1CC(CC(=O)O)CC(C)C1C(NC(=O)C1Cc2c(F)ccc(C)c2N1)C1CC1
InChIInChI=1S/C28H42FN3O3/c1-4-5-6-7-12-32-16-19(14-24(33)34)13-18(3)27(32)26(20-9-10-20)31-28(35)23-15-21-22(29)11-8-17(2)25(21)30-23/h8,11,18-20,23,26-27,30H,4-7,9-10,12-16H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyQNWIAQDPTXFZJP-UHFFFAOYSA-N
MW487.66 g/mol
LogP4.75
Rot. Bonds11

About 2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid

2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid (PubChem CID 146643437) has the molecular formula C28H42FN3O3 and a molecular weight of 487.66 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid
PubChem CID146643437
Molecular FormulaC28H42FN3O3
Molecular Weight487.66 g/mol
Exact Mass487.32
IUPAC Name2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid
SMILESCCCCCCN1CC(CC(=O)O)CC(C)C1C(NC(=O)C1Cc2c(F)ccc(C)c2N1)C1CC1
InChIInChI=1S/C28H42FN3O3/c1-4-5-6-7-12-32-16-19(14-24(33)34)13-18(3)27(32)26(20-9-10-20)31-28(35)23-15-21-22(29)11-8-17(2)25(21)30-23/h8,11,18-20,23,26-27,30H,4-7,9-10,12-16H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyQNWIAQDPTXFZJP-UHFFFAOYSA-N
XLogP4.75
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.66
LogP ≤ 54.75
H-Bond Donors ≤ 53
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 2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid (CID 146643437) is 2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid is CCCCCCN1CC(CC(=O)O)CC(C)C1C(NC(=O)C1Cc2c(F)ccc(C)c2N1)C1CC1.
What is the InChIKey of 2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid?
The InChIKey is QNWIAQDPTXFZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42FN3O3/c1-4-5-6-7-12-32-16-19(14-24(33)34)13-18(3)27(32)26(20-9-10-20)31-28(35)23-15-21-22(29)11-8-17(2)25(21)30-23/h8,11,18-20,23,26-27,30H,4-7,9-10,12-16H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of 2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid?
2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid has a molecular weight of 487.66 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 146643437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).