(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide

C33H41N5O — CID 134562941

IUPAC(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(NCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C33H41N5O/c1-26(2)38(22-18-29-24-37-32-11-5-4-10-31(29)32)25-28-12-15-30(16-13-28)35-20-6-3-7-21-36-33(39)17-14-27-9-8-19-34-23-27/h4-5,8-17,19,23-24,26,35,37H,3,6-7,18,20-22,25H2,1-2H3,(H,36,39)/b17-14+
InChIKeyGGNQLDGHZXOOSQ-SAPNQHFASA-N
MW523.73 g/mol
LogP6.43
Rot. Bonds15

About (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 134562941) has the molecular formula C33H41N5O and a molecular weight of 523.73 g/mol. Its IUPAC name is (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID134562941
Molecular FormulaC33H41N5O
Molecular Weight523.73 g/mol
Exact Mass523.33
IUPAC Name(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(NCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C33H41N5O/c1-26(2)38(22-18-29-24-37-32-11-5-4-10-31(29)32)25-28-12-15-30(16-13-28)35-20-6-3-7-21-36-33(39)17-14-27-9-8-19-34-23-27/h4-5,8-17,19,23-24,26,35,37H,3,6-7,18,20-22,25H2,1-2H3,(H,36,39)/b17-14+
InChIKeyGGNQLDGHZXOOSQ-SAPNQHFASA-N
XLogP6.43
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 134562941) is (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide is CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(NCCCCCNC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is GGNQLDGHZXOOSQ-SAPNQHFASA-N. The full InChI is InChI=1S/C33H41N5O/c1-26(2)38(22-18-29-24-37-32-11-5-4-10-31(29)32)25-28-12-15-30(16-13-28)35-20-6-3-7-21-36-33(39)17-14-27-9-8-19-34-23-27/h4-5,8-17,19,23-24,26,35,37H,3,6-7,18,20-22,25H2,1-2H3,(H,36,39)/b17-14+.
What are the key properties of (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 523.73 g/mol, XLogP of 6.43, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 134562941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).