propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate

C28H37N5O3 — CID 71177518

About propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate (PubChem CID 71177518) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate
• PubChem CID: 71177518
• Molecular Formula: C28H37N5O3
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.29
• IUPAC Name: propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate
• SMILES: CN/C=C(/CCOc1ccc2c(N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1)NC
• InChI: InChI=1S/C28H37N5O3/c1-18(2)36-28(34)32-20-10-8-19(9-11-20)27-26(29)24-13-12-23(35-15-14-21(31-4)17-30-3)16-25(24)33(27)22-6-5-7-22/h8-13,16-18,22,30-31H,5-7,14-15,29H2,1-4H3,(H,32,34)/b21-17-
• InChIKey: GIMUGSQLWJPHPS-FXBPSFAMSA-N
• XLogP: 5.62
• TPSA: 102.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate (CID 71177518) is propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate is CN/C=C(/CCOc1ccc2c(N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1)NC.

What is the InChIKey of propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate?

The InChIKey is GIMUGSQLWJPHPS-FXBPSFAMSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-18(2)36-28(34)32-20-10-8-19(9-11-20)27-26(29)24-13-12-23(35-15-14-21(31-4)17-30-3)16-25(24)33(27)22-6-5-7-22/h8-13,16-18,22,30-31H,5-7,14-15,29H2,1-4H3,(H,32,34)/b21-17-.

What are the key properties of propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate?

propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate has a molecular weight of 491.64 g/mol, XLogP of 5.62, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[3-amino-6-[(Z)-3,4-bis(methylamino)but-3-enoxy]-1-cyclobutylindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 71177518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).