5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C29H30F3N7O — CID 171066515

IUPAC5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc1cc3cc(C(F)(F)F)ccc3[nH]1)c1ccncc12
InChIInChI=1S/C29H30F3N7O/c30-29(31,32)20-4-6-25-19(13-20)14-21(38-25)16-35-9-2-1-8-34-11-12-37-28-23-7-10-36-17-24(23)22-5-3-18(27(33)40)15-26(22)39-28/h3-7,10,13-15,17,34-35,38H,1-2,8-9,11-12,16H2,(H2,33,40)(H,37,39)
InChIKeyCMUPNZDJAYWBSR-UHFFFAOYSA-N
MW549.60 g/mol
LogP4.95
Rot. Bonds12

About 5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066515) has the molecular formula C29H30F3N7O and a molecular weight of 549.60 g/mol. Its IUPAC name is 5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID171066515
Molecular FormulaC29H30F3N7O
Molecular Weight549.60 g/mol
Exact Mass549.25
IUPAC Name5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc1cc3cc(C(F)(F)F)ccc3[nH]1)c1ccncc12
InChIInChI=1S/C29H30F3N7O/c30-29(31,32)20-4-6-25-19(13-20)14-21(38-25)16-35-9-2-1-8-34-11-12-37-28-23-7-10-36-17-24(23)22-5-3-18(27(33)40)15-26(22)39-28/h3-7,10,13-15,17,34-35,38H,1-2,8-9,11-12,16H2,(H2,33,40)(H,37,39)
InChIKeyCMUPNZDJAYWBSR-UHFFFAOYSA-N
XLogP4.95
TPSA120.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066515) is 5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc1cc3cc(C(F)(F)F)ccc3[nH]1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is CMUPNZDJAYWBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O/c30-29(31,32)20-4-6-25-19(13-20)14-21(38-25)16-35-9-2-1-8-34-11-12-37-28-23-7-10-36-17-24(23)22-5-3-18(27(33)40)15-26(22)39-28/h3-7,10,13-15,17,34-35,38H,1-2,8-9,11-12,16H2,(H2,33,40)(H,37,39).
What are the key properties of 5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 4.95, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).