N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide

C30H39FN4O3 — CID 67535145

IUPACN-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(NC(=O)CF)cc3)C2)c(C)c2ccccc21
InChIInChI=1S/C30H39FN4O3/c1-21-26-8-3-4-9-27(26)35(15-6-16-38-2)30(21)23-7-5-14-34(20-23)29(37)18-24(32)17-22-10-12-25(13-11-22)33-28(36)19-31/h3-4,8-13,23-24H,5-7,14-20,32H2,1-2H3,(H,33,36)/t23?,24-/m1/s1
InChIKeyINBNFJZPLWDTJD-XMMISQBUSA-N
MW522.67 g/mol
LogP4.56
Rot. Bonds11

About N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide

N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide (PubChem CID 67535145) has the molecular formula C30H39FN4O3 and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide
PubChem CID67535145
Molecular FormulaC30H39FN4O3
Molecular Weight522.67 g/mol
Exact Mass522.30
IUPAC NameN-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(NC(=O)CF)cc3)C2)c(C)c2ccccc21
InChIInChI=1S/C30H39FN4O3/c1-21-26-8-3-4-9-27(26)35(15-6-16-38-2)30(21)23-7-5-14-34(20-23)29(37)18-24(32)17-22-10-12-25(13-11-22)33-28(36)19-31/h3-4,8-13,23-24H,5-7,14-20,32H2,1-2H3,(H,33,36)/t23?,24-/m1/s1
InChIKeyINBNFJZPLWDTJD-XMMISQBUSA-N
XLogP4.56
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide?
The IUPAC name of N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide (CID 67535145) is N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide.
What is the SMILES notation for N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide?
The canonical SMILES for N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(NC(=O)CF)cc3)C2)c(C)c2ccccc21.
What is the InChIKey of N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide?
The InChIKey is INBNFJZPLWDTJD-XMMISQBUSA-N. The full InChI is InChI=1S/C30H39FN4O3/c1-21-26-8-3-4-9-27(26)35(15-6-16-38-2)30(21)23-7-5-14-34(20-23)29(37)18-24(32)17-22-10-12-25(13-11-22)33-28(36)19-31/h3-4,8-13,23-24H,5-7,14-20,32H2,1-2H3,(H,33,36)/t23?,24-/m1/s1.
What are the key properties of N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide?
N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide has a molecular weight of 522.67 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide is sourced from PubChem (CID 67535145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).