N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide

C39H45N5O3 — CID 137163038

IUPACN-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide
SMILESCc1c(C)n(CCCCCN2CCN(C)CC2)c2ccc(Cc3ccc(C(=O)Nc4cc(O)c(-c5ccncc5)c(O)c4)cc3)cc12
InChIInChI=1S/C39H45N5O3/c1-27-28(2)44(18-6-4-5-17-43-21-19-42(3)20-22-43)35-12-9-30(24-34(27)35)23-29-7-10-32(11-8-29)39(47)41-33-25-36(45)38(37(46)26-33)31-13-15-40-16-14-31/h7-16,24-26,45-46H,4-6,17-23H2,1-3H3,(H,41,47)
InChIKeyRDGWMFCUXDVPAH-UHFFFAOYSA-N
MW631.82 g/mol
LogP6.99
Rot. Bonds11

About N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide

N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide (PubChem CID 137163038) has the molecular formula C39H45N5O3 and a molecular weight of 631.82 g/mol. Its IUPAC name is N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide
PubChem CID137163038
Molecular FormulaC39H45N5O3
Molecular Weight631.82 g/mol
Exact Mass631.35
IUPAC NameN-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide
SMILESCc1c(C)n(CCCCCN2CCN(C)CC2)c2ccc(Cc3ccc(C(=O)Nc4cc(O)c(-c5ccncc5)c(O)c4)cc3)cc12
InChIInChI=1S/C39H45N5O3/c1-27-28(2)44(18-6-4-5-17-43-21-19-42(3)20-22-43)35-12-9-30(24-34(27)35)23-29-7-10-32(11-8-29)39(47)41-33-25-36(45)38(37(46)26-33)31-13-15-40-16-14-31/h7-16,24-26,45-46H,4-6,17-23H2,1-3H3,(H,41,47)
InChIKeyRDGWMFCUXDVPAH-UHFFFAOYSA-N
XLogP6.99
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.82
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide?
The IUPAC name of N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide (CID 137163038) is N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide.
What is the SMILES notation for N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide?
The canonical SMILES for N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide is Cc1c(C)n(CCCCCN2CCN(C)CC2)c2ccc(Cc3ccc(C(=O)Nc4cc(O)c(-c5ccncc5)c(O)c4)cc3)cc12.
What is the InChIKey of N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide?
The InChIKey is RDGWMFCUXDVPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O3/c1-27-28(2)44(18-6-4-5-17-43-21-19-42(3)20-22-43)35-12-9-30(24-34(27)35)23-29-7-10-32(11-8-29)39(47)41-33-25-36(45)38(37(46)26-33)31-13-15-40-16-14-31/h7-16,24-26,45-46H,4-6,17-23H2,1-3H3,(H,41,47).
What are the key properties of N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide?
N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide has a molecular weight of 631.82 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide is sourced from PubChem (CID 137163038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).