N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine

C29H23FN6O2S — CID 86301271

IUPACN-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(Nc3ccc4[nH]c5c(c4c3)CNCC5)ncc2F)c2ccccc21
InChIInChI=1S/C29H23FN6O2S/c30-24-16-32-29(33-18-10-11-25-21(14-18)22-15-31-13-12-26(22)34-25)35-28(24)23-17-36(27-9-5-4-8-20(23)27)39(37,38)19-6-2-1-3-7-19/h1-11,14,16-17,31,34H,12-13,15H2,(H,32,33,35)
InChIKeyFEKBWTAKWCKUEA-UHFFFAOYSA-N
MW538.61 g/mol
LogP5.34
Rot. Bonds5

About N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine

N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine (PubChem CID 86301271) has the molecular formula C29H23FN6O2S and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine.

Molecular Properties

Compound NameN-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine
PubChem CID86301271
Molecular FormulaC29H23FN6O2S
Molecular Weight538.61 g/mol
Exact Mass538.16
IUPAC NameN-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(Nc3ccc4[nH]c5c(c4c3)CNCC5)ncc2F)c2ccccc21
InChIInChI=1S/C29H23FN6O2S/c30-24-16-32-29(33-18-10-11-25-21(14-18)22-15-31-13-12-26(22)34-25)35-28(24)23-17-36(27-9-5-4-8-20(23)27)39(37,38)19-6-2-1-3-7-19/h1-11,14,16-17,31,34H,12-13,15H2,(H,32,33,35)
InChIKeyFEKBWTAKWCKUEA-UHFFFAOYSA-N
XLogP5.34
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine?
The IUPAC name of N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine (CID 86301271) is N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine.
What is the SMILES notation for N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine?
The canonical SMILES for N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine is O=S(=O)(c1ccccc1)n1cc(-c2nc(Nc3ccc4[nH]c5c(c4c3)CNCC5)ncc2F)c2ccccc21.
What is the InChIKey of N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine?
The InChIKey is FEKBWTAKWCKUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O2S/c30-24-16-32-29(33-18-10-11-25-21(14-18)22-15-31-13-12-26(22)34-25)35-28(24)23-17-36(27-9-5-4-8-20(23)27)39(37,38)19-6-2-1-3-7-19/h1-11,14,16-17,31,34H,12-13,15H2,(H,32,33,35).
What are the key properties of N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine?
N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine has a molecular weight of 538.61 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 86301271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).