N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide

C30H37FN4O4 — CID 67261737

IUPACN-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(NC(=O)C3CCOCC3)cccc21
InChIInChI=1S/C30H37FN4O4/c1-38-16-13-35-19-24(28-26(3-2-4-27(28)35)33-29(36)22-9-14-39-15-10-22)30(37)34-11-7-21(8-12-34)23-17-20(18-32)5-6-25(23)31/h2-6,17,19,21-22H,7-16,18,32H2,1H3,(H,33,36)
InChIKeyAOVPJUJBRPNIPW-UHFFFAOYSA-N
MW536.65 g/mol
LogP4.27
Rot. Bonds8

About N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide

N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide (PubChem CID 67261737) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide
PubChem CID67261737
Molecular FormulaC30H37FN4O4
Molecular Weight536.65 g/mol
Exact Mass536.28
IUPAC NameN-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(NC(=O)C3CCOCC3)cccc21
InChIInChI=1S/C30H37FN4O4/c1-38-16-13-35-19-24(28-26(3-2-4-27(28)35)33-29(36)22-9-14-39-15-10-22)30(37)34-11-7-21(8-12-34)23-17-20(18-32)5-6-25(23)31/h2-6,17,19,21-22H,7-16,18,32H2,1H3,(H,33,36)
InChIKeyAOVPJUJBRPNIPW-UHFFFAOYSA-N
XLogP4.27
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide?
The IUPAC name of N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide (CID 67261737) is N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide?
The canonical SMILES for N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(NC(=O)C3CCOCC3)cccc21.
What is the InChIKey of N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide?
The InChIKey is AOVPJUJBRPNIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-38-16-13-35-19-24(28-26(3-2-4-27(28)35)33-29(36)22-9-14-39-15-10-22)30(37)34-11-7-21(8-12-34)23-17-20(18-32)5-6-25(23)31/h2-6,17,19,21-22H,7-16,18,32H2,1H3,(H,33,36).
What are the key properties of N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide?
N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide has a molecular weight of 536.65 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide is sourced from PubChem (CID 67261737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).