2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

C30H32F3N3O3 — CID 57400160

IUPAC2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C30H32F3N3O3/c31-24-15-18(16-25(32)28(24)33)5-10-27(37)36-13-11-20(12-14-36)29(30(38)39)35-21-8-6-19(7-9-21)23-17-34-26-4-2-1-3-22(23)26/h1-5,10,15-17,19-21,29,34-35H,6-9,11-14H2,(H,38,39)/b10-5+
InChIKeyNCTAKPNXSOGDDO-BJMVGYQFSA-N
MW539.60 g/mol
LogP5.61
Rot. Bonds7

About 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 57400160) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID57400160
Molecular FormulaC30H32F3N3O3
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC Name2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C30H32F3N3O3/c31-24-15-18(16-25(32)28(24)33)5-10-27(37)36-13-11-20(12-14-36)29(30(38)39)35-21-8-6-19(7-9-21)23-17-34-26-4-2-1-3-22(23)26/h1-5,10,15-17,19-21,29,34-35H,6-9,11-14H2,(H,38,39)/b10-5+
InChIKeyNCTAKPNXSOGDDO-BJMVGYQFSA-N
XLogP5.61
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 57400160) is 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is O=C(O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is NCTAKPNXSOGDDO-BJMVGYQFSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c31-24-15-18(16-25(32)28(24)33)5-10-27(37)36-13-11-20(12-14-36)29(30(38)39)35-21-8-6-19(7-9-21)23-17-34-26-4-2-1-3-22(23)26/h1-5,10,15-17,19-21,29,34-35H,6-9,11-14H2,(H,38,39)/b10-5+.
What are the key properties of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 539.60 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 57400160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).