2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide

C31H29ClN6O2 — CID 91106451

IUPAC2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide
SMILESCC(C)Nc1ncc(-c2ccc3c(c2)NC(=O)C3/C(=N/c2ccc(N(C)C(=O)CCl)cc2)c2ccccc2)cn1
InChIInChI=1S/C31H29ClN6O2/c1-19(2)35-31-33-17-22(18-34-31)21-9-14-25-26(15-21)37-30(40)28(25)29(20-7-5-4-6-8-20)36-23-10-12-24(13-11-23)38(3)27(39)16-32/h4-15,17-19,28H,16H2,1-3H3,(H,37,40)(H,33,34,35)/b36-29+
InChIKeyNNPTUALANZFTLK-ZONNCAFXSA-N
MW553.07 g/mol
LogP6.02
Rot. Bonds8

About 2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide

2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide (PubChem CID 91106451) has the molecular formula C31H29ClN6O2 and a molecular weight of 553.07 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide
PubChem CID91106451
Molecular FormulaC31H29ClN6O2
Molecular Weight553.07 g/mol
Exact Mass552.20
IUPAC Name2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide
SMILESCC(C)Nc1ncc(-c2ccc3c(c2)NC(=O)C3/C(=N/c2ccc(N(C)C(=O)CCl)cc2)c2ccccc2)cn1
InChIInChI=1S/C31H29ClN6O2/c1-19(2)35-31-33-17-22(18-34-31)21-9-14-25-26(15-21)37-30(40)28(25)29(20-7-5-4-6-8-20)36-23-10-12-24(13-11-23)38(3)27(39)16-32/h4-15,17-19,28H,16H2,1-3H3,(H,37,40)(H,33,34,35)/b36-29+
InChIKeyNNPTUALANZFTLK-ZONNCAFXSA-N
XLogP6.02
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide?
The IUPAC name of 2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide (CID 91106451) is 2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide is CC(C)Nc1ncc(-c2ccc3c(c2)NC(=O)C3/C(=N/c2ccc(N(C)C(=O)CCl)cc2)c2ccccc2)cn1.
What is the InChIKey of 2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide?
The InChIKey is NNPTUALANZFTLK-ZONNCAFXSA-N. The full InChI is InChI=1S/C31H29ClN6O2/c1-19(2)35-31-33-17-22(18-34-31)21-9-14-25-26(15-21)37-30(40)28(25)29(20-7-5-4-6-8-20)36-23-10-12-24(13-11-23)38(3)27(39)16-32/h4-15,17-19,28H,16H2,1-3H3,(H,37,40)(H,33,34,35)/b36-29+.
What are the key properties of 2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide?
2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide has a molecular weight of 553.07 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[4-[[[2-oxo-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1,3-dihydroindol-3-yl]-phenylmethylidene]amino]phenyl]acetamide is sourced from PubChem (CID 91106451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).