3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide

C29H32ClFN4O4 — CID 130299520

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NCC3CC3)cc12
InChIInChI=1S/C29H32ClFN4O4/c1-17(2)35(15-26(37)32-13-21-5-4-6-24(30)28(21)31)27(38)16-34-14-23(18(3)36)22-11-20(9-10-25(22)34)29(39)33-12-19-7-8-19/h4-6,9-11,14,17,19H,7-8,12-13,15-16H2,1-3H3,(H,32,37)(H,33,39)
InChIKeyBWVJOOFQLAQMNL-UHFFFAOYSA-N
MW555.05 g/mol
LogP4.33
Rot. Bonds11

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide (PubChem CID 130299520) has the molecular formula C29H32ClFN4O4 and a molecular weight of 555.05 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide
PubChem CID130299520
Molecular FormulaC29H32ClFN4O4
Molecular Weight555.05 g/mol
Exact Mass554.21
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NCC3CC3)cc12
InChIInChI=1S/C29H32ClFN4O4/c1-17(2)35(15-26(37)32-13-21-5-4-6-24(30)28(21)31)27(38)16-34-14-23(18(3)36)22-11-20(9-10-25(22)34)29(39)33-12-19-7-8-19/h4-6,9-11,14,17,19H,7-8,12-13,15-16H2,1-3H3,(H,32,37)(H,33,39)
InChIKeyBWVJOOFQLAQMNL-UHFFFAOYSA-N
XLogP4.33
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.05
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide (CID 130299520) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NCC3CC3)cc12.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide?
The InChIKey is BWVJOOFQLAQMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O4/c1-17(2)35(15-26(37)32-13-21-5-4-6-24(30)28(21)31)27(38)16-34-14-23(18(3)36)22-11-20(9-10-25(22)34)29(39)33-12-19-7-8-19/h4-6,9-11,14,17,19H,7-8,12-13,15-16H2,1-3H3,(H,32,37)(H,33,39).
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide has a molecular weight of 555.05 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide is sourced from PubChem (CID 130299520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).